NP-MRD: Showing NP-Card for 1,3-Diphenylethylurea (NP0021901)

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Record Information

Version

1.0

Created at

2021-01-06 07:09:08 UTC

Updated at

2021-07-15 17:37:36 UTC

NP-MRD ID

NP0021901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-Diphenylethylurea

Provided By

NPAtlas

Description

1,3-Diphenylethylurea is found in Streptomyces sp. It was first documented in 1978 (PMID: 659334). Based on a literature review very few articles have been published on 1,3-Diphenethylurea (PMID: 7309620) (PMID: 24998629).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105193D          

 40 41  0  0  0  0            999 V2000
   -0.2026   -1.6075    2.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.8815    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    0.1768    1.4035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    0.4719    2.3303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9984    1.6180    1.9027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6447    1.3217    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    1.7431   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    1.4386   -1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988    0.7018   -1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    0.2854   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203    0.5772    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -1.1430    0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -2.2081    0.9068 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8669   -2.3887   -0.1428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6864   -1.1701   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.2463   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    0.9081   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    1.0999   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    0.1599    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772   -0.9749    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    0.7368    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    0.7754    3.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -0.4322    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.5043    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    1.7801    2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    2.3366   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    1.7830   -2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914    0.4551   -2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3413   -0.3021   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321    0.2460    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -0.5570   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.9860    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -3.1965    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -2.6489   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602   -3.2293    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.3755   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    1.6172   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755    2.0141   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    0.3267    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -1.7299    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11  6  1  0  0  0  0
 20 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END

     RDKit          3D

 40 41  0  0  0  0  0  0  0  0999 V2000
   -0.2026   -1.6075    2.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.8815    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    0.1768    1.4035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    0.4719    2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    1.6180    1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    1.3217    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    1.7431   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    1.4386   -1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988    0.7018   -1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    0.2854   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203    0.5772    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -1.1430    0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -2.2081    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -2.3887   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -1.1701   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.2463   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    0.9081   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    1.0999   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    0.1599    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772   -0.9749    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    0.7368    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    0.7754    3.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -0.4322    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.5043    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    1.7801    2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    2.3366   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    1.7830   -2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914    0.4551   -2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3413   -0.3021   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321    0.2460    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -0.5570   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.9860    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -3.1965    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -2.6489   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602   -3.2293    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.3755   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    1.6172   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755    2.0141   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    0.3267    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -1.7299    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11  6  1  0
 20 15  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END


  Mrv1652306242105193D          

 40 41  0  0  0  0            999 V2000
   -0.2026   -1.6075    2.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.8815    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    0.1768    1.4035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    0.4719    2.3303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9984    1.6180    1.9027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6447    1.3217    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    1.7431   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    1.4386   -1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988    0.7018   -1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    0.2854   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203    0.5772    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -1.1430    0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -2.2081    0.9068 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8669   -2.3887   -0.1428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6864   -1.1701   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.2463   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    0.9081   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    1.0999   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    0.1599    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772   -0.9749    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    0.7368    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    0.7754    3.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -0.4322    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.5043    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    1.7801    2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    2.3366   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    1.7830   -2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914    0.4551   -2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3413   -0.3021   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321    0.2460    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -0.5570   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.9860    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -3.1965    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -2.6489   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602   -3.2293    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.3755   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    1.6172   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755    2.0141   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    0.3267    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -1.7299    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11  6  1  0  0  0  0
 20 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)N([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O/c20-17(18-13-11-15-7-3-1-4-8-15)19-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,18,19,20)

> <INCHI_KEY>
VMQLWVGHPWFHEI-UHFFFAOYSA-N

> <FORMULA>
C17H20N2O

> <MOLECULAR_WEIGHT>
268.36

> <EXACT_MASS>
268.157563272

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.42295009558088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-bis(2-phenylethyl)urea

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.1097869143333337

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.412129628142733

> <JCHEM_PKA_STRONGEST_BASIC>
-1.709944409615313

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
81.67120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(2-phenylethyl)urea

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 40 41  0  0  0  0  0  0  0  0999 V2000
   -0.2026   -1.6075    2.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.8815    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    0.1768    1.4035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    0.4719    2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    1.6180    1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    1.3217    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    1.7431   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    1.4386   -1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988    0.7018   -1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    0.2854   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203    0.5772    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -1.1430    0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -2.2081    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -2.3887   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -1.1701   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.2463   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    0.9081   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    1.0999   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    0.1599    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772   -0.9749    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    0.7368    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    0.7754    3.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -0.4322    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.5043    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    1.7801    2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    2.3366   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    1.7830   -2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914    0.4551   -2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3413   -0.3021   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321    0.2460    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -0.5570   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.9860    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -3.1965    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -2.6489   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602   -3.2293    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.3755   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    1.6172   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755    2.0141   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    0.3267    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -1.7299    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11  6  1  0
 20 15  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
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 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0      -0.203  -1.607   2.644  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.144  -0.882   1.625  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.077   0.177   1.403  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.134   0.472   2.330  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.998   1.618   1.903  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.645   1.322   0.601  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.121   1.743  -0.599  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.737   1.439  -1.819  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.899   0.702  -1.867  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.415   0.285  -0.660  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.820   0.577   0.545  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.892  -1.143   0.680  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.828  -2.208   0.907  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.867  -2.389  -0.143  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.686  -1.170  -0.282  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.349  -0.246  -1.242  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.117   0.908  -1.359  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.191   1.100  -0.516  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.515   0.160   0.443  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.777  -0.975   0.574  0.00  0.00           C+0
HETATM   21  H   UNK     0      -0.966   0.737   0.540  0.00  0.00           H+0
HETATM   22  H   UNK     0      -1.709   0.775   3.338  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.740  -0.432   2.581  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.341   2.504   1.770  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.761   1.780   2.697  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.214   2.337  -0.589  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.300   1.783  -2.735  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.391   0.455  -2.796  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.341  -0.302  -0.688  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.232   0.246   1.498  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.973  -0.557  -0.186  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.293  -1.986   1.915  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.292  -3.196   0.996  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.338  -2.649  -1.089  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.560  -3.229   0.079  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.508  -0.376  -1.935  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.839   1.617  -2.113  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.776   2.014  -0.630  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.369   0.327   1.103  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.016  -1.730   1.325  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5   22   23                                             
CONECT    5    4    6   24   25                                             
CONECT    6    5    7   11                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9   27                                                  
CONECT    9    8   10   28                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10    6   30                                                  
CONECT   12    2   13   31                                                  
CONECT   13   12   14   32   33                                             
CONECT   14   13   15   34   35                                             
CONECT   15   14   16   20                                                  
CONECT   16   15   17   36                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   19   38                                                  
CONECT   19   18   20   39                                                  
CONECT   20   19   15   40                                                  
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23    4                                                            
CONECT   24    5                                                            
CONECT   25    5                                                            
CONECT   26    7                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

RDKit          3D

40 41  0  0  0  0  0  0  0  0999 V2000
   -0.2026   -1.6075    2.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.8815    1.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    0.1768    1.4035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    0.4719    2.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    1.6180    1.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    1.3217    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206    1.7431   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    1.4386   -1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8988    0.7018   -1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4155    0.2854   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203    0.5772    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -1.1430    0.6804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -2.2081    0.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -2.3887   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -1.1701   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495   -0.2463   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    0.9081   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    1.0999   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    0.1599    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772   -0.9749    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    0.7368    0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    0.7754    3.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -0.4322    2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    2.5043    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    1.7801    2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    2.3366   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    1.7830   -2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914    0.4551   -2.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3413   -0.3021   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321    0.2460    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731   -0.5570   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2935   -1.9860    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917   -3.1965    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -2.6489   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602   -3.2293    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -0.3755   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    1.6172   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7755    2.0141   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    0.3267    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -1.7299    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11  6  1  0
 20 15  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1,3-Diphenylethylurea	MeSH
N,N'-bis(2-phenylethyl)carbamimidate	Generator

Chemical Formula

C₁₇H₂₀N₂O

Average Mass

268.3600 Da

Monoisotopic Mass

268.15756 Da

IUPAC Name

1,3-bis(2-phenylethyl)urea

Traditional Name

1,3-bis(2-phenylethyl)urea

CAS Registry Number

Not Available

SMILES

O=C(NCCC1=CC=CC=C1)NCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C17H20N2O/c20-17(18-13-11-15-7-3-1-4-8-15)19-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,18,19,20)

InChI Key

VMQLWVGHPWFHEI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	659334

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. AM-2498	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Urea
Carbonic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.84	ALOGPS
logP	3.11	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	15.41	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.67 m³·mol⁻¹	ChemAxon
Polarizability	30.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006149

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018182

Chemspider ID

85942

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95244

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Iwai Y, Hirano A, Awaya J, Matsuo S, Omura S: 1,3-Diphenethylurea from Streptomyces sp. No. AM-2498. J Antibiot (Tokyo). 1978 Apr;31(4):375-6. doi: 10.7164/antibiotics.31.375. [PubMed:659334 ]
Westley JW, Evans RH Jr, Sello LH, Troupe N, Liu C, Miller PA: Isolation of novel antibiotics X-14667A and X-14667B from Streptomyces cinnamonensis subsp. urethanofaciens and their characterization as 2-phenethylurethanes of monensins B and A. J Antibiot (Tokyo). 1981 Oct;34(10):1248-52. doi: 10.7164/antibiotics.34.1248. [PubMed:7309620 ]
Chiu YC, Chen TY, Chen Y, Satoh T, Kakuchi T, Chen WC: High-performance nonvolatile organic transistor memory devices using the electrets of semiconducting blends. ACS Appl Mater Interfaces. 2014 Aug 13;6(15):12780-8. doi: 10.1021/am502732d. Epub 2014 Jul 14. [PubMed:24998629 ]

Showing NP-Card for 1,3-Diphenylethylurea (NP0021901)

MOL for NP0021901 (1,3-Diphenylethylurea)

3D MOL for NP0021901 (1,3-Diphenylethylurea)

3D SDF for NP0021901 (1,3-Diphenylethylurea)

3D-SDF for NP0021901 (1,3-Diphenylethylurea)

PDB for NP0021901 (1,3-Diphenylethylurea)

3D PDB for NP0021901 (1,3-Diphenylethylurea)

SMILES for NP0021901 (1,3-Diphenylethylurea)

INCHI for NP0021901 (1,3-Diphenylethylurea)

Structure for NP0021901 (1,3-Diphenylethylurea)

3D Structure for NP0021901 (1,3-Diphenylethylurea)