NP-MRD: Showing NP-Card for Beta-Phenylethyl n-capronamide (NP0004333)

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Record Information

Version

2.0

Created at

2020-12-09 01:49:37 UTC

Updated at

2021-07-15 16:48:54 UTC

NP-MRD ID

NP0004333

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Beta-Phenylethyl n-capronamide

Provided By

NPAtlas

Description

Beta-Phenylethyl n-capronamide is found in bacterium. Based on a literature review very few articles have been published on N-(2-phenylethyl)hexanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118053D          

 37 37  0  0  0  0            999 V2000
    6.3159    0.3633    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    0.2513    0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3570   -0.9776   -0.2721 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8778   -1.2378   -0.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1173   -0.0845   -0.6926 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6380   -0.2843   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.3234   -0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    0.7016   -1.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    0.5370   -0.9800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1811    0.3783    0.4256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6748    0.2192    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819    1.3421    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    1.2604    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4261   -0.0023    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6072   -1.1116    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350   -1.0323    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    1.2568    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    0.5822   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320   -0.5537    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.1817    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    1.2004    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -1.8261    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -0.8845   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -1.3619    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -2.2053   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.8319   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    0.0616   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    1.5630   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    1.3864   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -0.4183   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -0.4468    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    1.3002    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    2.3153    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    2.1388    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046   -0.1330    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -2.0781   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -1.9097    0.1505 H   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END

     RDKit          3D

 37 37  0  0  0  0  0  0  0  0999 V2000
    6.3159    0.3633    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    0.2513    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.9776   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -1.2378   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -0.0845   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.2843   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.3234   -0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    0.7016   -1.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    0.5370   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811    0.3783    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    0.2192    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819    1.3421    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    1.2604    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4261   -0.0023    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6072   -1.1116    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350   -1.0323    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    1.2568    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    0.5822   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320   -0.5537    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.1817    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    1.2004    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -1.8261    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -0.8845   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -1.3619    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -2.2053   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.8319   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    0.0616   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    1.5630   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    1.3864   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -0.4183   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -0.4468    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    1.3002    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    2.3153    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    2.1388    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046   -0.1330    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -2.0781   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -1.9097    0.1505 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
M  END


  Mrv1652306242118053D          

 37 37  0  0  0  0            999 V2000
    6.3159    0.3633    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    0.2513    0.4457 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3570   -0.9776   -0.2721 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8778   -1.2378   -0.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1173   -0.0845   -0.6926 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6380   -0.2843   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.3234   -0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    0.7016   -1.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    0.5370   -0.9800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1811    0.3783    0.4256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6748    0.2192    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819    1.3421    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    1.2604    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4261   -0.0023    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6072   -1.1116    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350   -1.0323    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    1.2568    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    0.5822   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320   -0.5537    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.1817    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    1.2004    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -1.8261    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -0.8845   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -1.3619    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -2.2053   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.8319   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    0.0616   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    1.5630   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    1.3864   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -0.4183   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -0.4468    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    1.3002    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    2.3153    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    2.1388    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046   -0.1330    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -2.0781   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -1.9097    0.1505 H   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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004333

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO/c1-2-3-5-10-14(16)15-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3,(H,15,16)

> <INCHI_KEY>
LNMZIFQVUGGAAS-UHFFFAOYSA-N

> <FORMULA>
C14H21NO

> <MOLECULAR_WEIGHT>
219.328

> <EXACT_MASS>
219.1623143

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.914502962436348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-phenylethyl)hexanamide

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.2407639020000003

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33112313465573

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2661536836738332

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
67.16010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-phenylethyl)hexanamide

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 37 37  0  0  0  0  0  0  0  0999 V2000
    6.3159    0.3633    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    0.2513    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.9776   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -1.2378   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -0.0845   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.2843   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.3234   -0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    0.7016   -1.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    0.5370   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811    0.3783    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    0.2192    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819    1.3421    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    1.2604    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4261   -0.0023    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6072   -1.1116    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350   -1.0323    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    1.2568    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    0.5822   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320   -0.5537    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.1817    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    1.2004    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -1.8261    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -0.8845   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -1.3619    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -2.2053   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.8319   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    0.0616   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    1.5630   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    1.3864   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -0.4183   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -0.4468    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    1.3002    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    2.3153    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    2.1388    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046   -0.1330    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -2.0781   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -1.9097    0.1505 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  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  C   UNK     0       6.316   0.363   0.207  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.802   0.251   0.446  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.357  -0.978  -0.272  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.878  -1.238  -0.131  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.117  -0.085  -0.693  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.638  -0.284  -0.588  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.162  -1.323  -0.077  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.251   0.702  -1.067  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.667   0.537  -0.980  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.181   0.378   0.426  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.675   0.219   0.314  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.482   1.342   0.350  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.858   1.260   0.252  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.426  -0.002   0.114  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.607  -1.112   0.080  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.235  -1.032   0.178  0.00  0.00           C+0
HETATM   17  H   UNK     0       6.661   1.257   0.773  0.00  0.00           H+0
HETATM   18  H   UNK     0       6.430   0.582  -0.878  0.00  0.00           H+0
HETATM   19  H   UNK     0       6.832  -0.554   0.527  0.00  0.00           H+0
HETATM   20  H   UNK     0       4.573   0.182   1.512  0.00  0.00           H+0
HETATM   21  H   UNK     0       4.394   1.200   0.041  0.00  0.00           H+0
HETATM   22  H   UNK     0       4.968  -1.826   0.117  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.552  -0.885  -1.372  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.689  -1.362   0.966  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.619  -2.205  -0.594  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.416   0.832  -0.119  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.418   0.062  -1.748  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.140   1.563  -1.491  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.200   1.386  -1.452  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.936  -0.418  -1.519  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.733  -0.447   0.974  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.024   1.300   1.028  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.013   2.315   0.458  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.492   2.139   0.280  0.00  0.00           H+0
HETATM   35  H   UNK     0      -7.505  -0.133   0.032  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.086  -2.078  -0.028  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.591  -1.910   0.151  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2    1    3   20   21                                             
CONECT    3    2    4   22   23                                             
CONECT    4    3    5   24   25                                             
CONECT    5    4    6   26   27                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   28                                                  
CONECT    9    8   10   29   30                                             
CONECT   10    9   11   31   32                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15   35                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15   11   37                                                  
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    2                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    4                                                            
CONECT   25    4                                                            
CONECT   26    5                                                            
CONECT   27    5                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

RDKit          3D

37 37  0  0  0  0  0  0  0  0999 V2000
    6.3159    0.3633    0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8021    0.2513    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.9776   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -1.2378   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -0.0845   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.2843   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -1.3234   -0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    0.7016   -1.0672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    0.5370   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1811    0.3783    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    0.2192    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819    1.3421    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    1.2604    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4261   -0.0023    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6072   -1.1116    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2350   -1.0323    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    1.2568    0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    0.5822   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320   -0.5537    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.1817    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    1.2004    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677   -1.8261    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521   -0.8845   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6890   -1.3619    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -2.2053   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.8319   -0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    0.0616   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    1.5630   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997    1.3864   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -0.4183   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -0.4468    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    1.3002    1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    2.3153    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    2.1388    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046   -0.1330    0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0860   -2.0781   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5914   -1.9097    0.1505 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-(2-Phenylethyl)hexanimidate	Generator

Chemical Formula

C₁₄H₂₁NO

Average Mass

219.3280 Da

Monoisotopic Mass

219.16231 Da

IUPAC Name

N-(2-phenylethyl)hexanamide

Traditional Name

N-(2-phenylethyl)hexanamide

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)NCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C14H21NO/c1-2-3-5-10-14(16)15-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3,(H,15,16)

InChI Key

LNMZIFQVUGGAAS-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
Bacterium; sewage; soil	NPAtlas	12243454

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen 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	3.42	ALOGPS
logP	3.24	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	16.33	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	67.16 m³·mol⁻¹	ChemAxon
Polarizability	26.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011602

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2500306

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3250007

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Beta-Phenylethyl n-capronamide (NP0004333)

MOL for NP0004333 (Beta-Phenylethyl n-capronamide)

3D MOL for NP0004333 (Beta-Phenylethyl n-capronamide)

3D SDF for NP0004333 (Beta-Phenylethyl n-capronamide)

3D-SDF for NP0004333 (Beta-Phenylethyl n-capronamide)

PDB for NP0004333 (Beta-Phenylethyl n-capronamide)

3D PDB for NP0004333 (Beta-Phenylethyl n-capronamide)

SMILES for NP0004333 (Beta-Phenylethyl n-capronamide)

INCHI for NP0004333 (Beta-Phenylethyl n-capronamide)

Structure for NP0004333 (Beta-Phenylethyl n-capronamide)

3D Structure for NP0004333 (Beta-Phenylethyl n-capronamide)