NP-MRD: Showing NP-Card for n-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(n-hydroxyimino)-3-phenylpropanamide (NP0310076)

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Record Information

Version

2.0

Created at

2022-09-11 05:06:35 UTC

Updated at

2022-09-11 05:06:36 UTC

NP-MRD ID

NP0310076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(n-hydroxyimino)-3-phenylpropanamide

Description

N-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(N-hydroxyimino)-3-phenylpropanamide belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. n-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(n-hydroxyimino)-3-phenylpropanamide is found in Pseudoceratina purpurea. N-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(N-hydroxyimino)-3-phenylpropanamide is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509122D          

 29 30  0  0  0  0            999 V2000
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  2  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
   -8.8393   -1.1582    1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5941   -1.9342    0.2177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1514   -2.1188    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559   -0.7579   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554   -0.9216   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    0.2897   -0.6066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    0.3161   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929    0.5386    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    0.7987    2.0638 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    0.5731    0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767    0.3862   -0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    0.4219   -1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684    1.8603   -1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    2.0768   -1.4635 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    1.8094   -0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    1.3617    0.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436    1.9894   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2018    1.6412    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1356    0.2175    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3781   -0.2353    2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127   -1.5875    2.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429   -2.4616    1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212   -2.0363    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551   -0.6882    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9816    2.4345   -1.4638 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    2.8299   -2.6679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    0.1668   -2.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    0.1270   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -0.1824   -3.5255 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -9.0969   -0.0931    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6513   -1.6502    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9333   -1.1820    2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9090   -1.3603   -0.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7556   -2.5123    1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9836   -2.8516   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9375   -0.3388   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8609   -0.0780    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006   -1.5981   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6615   -1.4415    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123    0.7475    1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -0.2451   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    0.0757   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    2.4350   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.2896   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    2.4513   -2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976    2.2165    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2476    1.8828    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8034    0.4258    2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090   -1.9488    3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224   -3.5175    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3823   -2.7707    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4695   -0.3305   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8777    3.6211   -3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070    0.0161   -2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  2  0
 25 26  1  0
 11 27  1  0
 27 28  2  0
 28 29  1  0
 28  7  1  0
 24 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 26 53  1  0
 27 54  1  0
M  END


  Mrv1533004241509122D          

 29 30  0  0  0  0            999 V2000
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  2  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCCCOC1=C(Br)C=C(CCNC(=O)C(CC2=CC=CC=C2)=NO)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C21H25Br2N3O3/c1-24-9-5-11-29-20-17(22)12-16(13-18(20)23)8-10-25-21(27)19(26-28)14-15-6-3-2-4-7-15/h2-4,6-7,12-13,24,28H,5,8-11,14H2,1H3,(H,25,27)

> <INCHI_KEY>
VNDUXZIXUOPMIK-UHFFFAOYSA-N

> <FORMULA>
C21H25Br2N3O3

> <MOLECULAR_WEIGHT>
527.257

> <EXACT_MASS>
525.026268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.72515204415732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(N-hydroxyimino)-3-phenylpropanamide

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.182925086266933

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.755148592013065

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.45287625164881

> <JCHEM_PKA_STRONGEST_BASIC>
10.103368084713788

> <JCHEM_POLAR_SURFACE_AREA>
82.95

> <JCHEM_REFRACTIVITY>
121.91840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(N-hydroxyimino)-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       8.002 -18.480   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM    9 Br   UNK     0      16.004 -16.940   0.000  0.00  0.00          Br+0
HETATM   10  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      21.339 -21.560   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.673 -19.250   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      24.006 -23.100   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      22.673 -23.870   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   29 Br   UNK     0      13.337 -21.560   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   28                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   11   28                                                       
CONECT   28   27    7   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₅Br₂N₃O₃

Average Mass

527.2570 Da

Monoisotopic Mass

525.02627 Da

IUPAC Name

N-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(N-hydroxyimino)-3-phenylpropanamide

Traditional Name

N-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(N-hydroxyimino)-3-phenylpropanamide

CAS Registry Number

Not Available

SMILES

CNCCCOC1=C(Br)C=C(CCNC(=O)C(CC2=CC=CC=C2)=NO)C=C1Br

InChI Identifier

InChI=1S/C21H25Br2N3O3/c1-24-9-5-11-29-20-17(22)12-16(13-18(20)23)8-10-25-21(27)19(26-28)14-15-6-3-2-4-7-15/h2-4,6-7,12-13,24,28H,5,8-11,14H2,1H3,(H,25,27)

InChI Key

VNDUXZIXUOPMIK-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Pseudoceratina purpurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Fatty acyl
Fatty amide
Ketoxime
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Secondary amine
Oxime
Carboxylic acid derivative
Secondary aliphatic amine
Ether
Organic oxygen compound
Amine
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organohalogen compound
Organobromide
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	3.82	ALOGPS
logP	3.18	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	6.45	ChemAxon
pKa (Strongest Basic)	10.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.95 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	121.92 m³·mol⁻¹	ChemAxon
Polarizability	47.73 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(n-hydroxyimino)-3-phenylpropanamide (NP0310076)

MOL for NP0310076 (n-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(n-hydroxyimino)-3-phenylpropanamide)

3D MOL for NP0310076 (n-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(n-hydroxyimino)-3-phenylpropanamide)

3D SDF for NP0310076 (n-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(n-hydroxyimino)-3-phenylpropanamide)

3D-SDF for NP0310076 (n-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(n-hydroxyimino)-3-phenylpropanamide)

PDB for NP0310076 (n-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(n-hydroxyimino)-3-phenylpropanamide)

3D PDB for NP0310076 (n-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(n-hydroxyimino)-3-phenylpropanamide)

SMILES for NP0310076 (n-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(n-hydroxyimino)-3-phenylpropanamide)

INCHI for NP0310076 (n-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(n-hydroxyimino)-3-phenylpropanamide)

Structure for NP0310076 (n-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(n-hydroxyimino)-3-phenylpropanamide)

3D Structure for NP0310076 (n-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(n-hydroxyimino)-3-phenylpropanamide)