NP-MRD: Showing NP-Card for n-[3-(n-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid (NP0307409)

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Record Information

Version

2.0

Created at

2022-09-11 00:30:49 UTC

Updated at

2022-09-11 00:30:49 UTC

NP-MRD ID

NP0307409

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[3-(n-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid

Description

N-[3-(N-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid. n-[3-(n-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid is found in Chisocheton lasiocarpus. N-[3-(N-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518242D          

 30 31  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   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  1  0  0  0  0
  7  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 15 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
   -2.4967    5.6917    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551    5.5434   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217    4.2851   -0.2275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578    3.1331    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    1.9459    0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    0.7948    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -0.5038    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -1.2511   -0.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1582   -1.4722   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -0.7786   -2.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820    0.6628   -2.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    0.9404   -1.0287 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2448    0.3378   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -0.4228   -2.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424    0.6235   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678    1.0933    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8059    1.3628    2.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510    1.1686    1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5009    0.6927    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    0.4240   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2045   -2.0162   -0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -2.6477   -1.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -2.0843   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -2.7784   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104   -2.8729   -0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7941   -3.6453   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0631   -3.7970   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3971   -3.1564    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4622   -2.3939    1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1716   -2.2477    1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    6.3710   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    4.2002   -0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    2.8754    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    3.3623    1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    1.8151   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    2.2506    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348    0.7244    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794    1.1512    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7671   -0.4126    1.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -1.1861    1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -2.6053   -1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971   -1.4101   -0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -1.3225   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -0.9753   -3.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1814    1.3796   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    0.8228   -3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    1.5829   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    1.2495    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592    1.7382    3.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8791    1.3815    2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5619    0.5307    0.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8645    0.0477   -1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -1.5542    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -3.3179   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5443   -4.1514   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8177   -4.3964   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3896   -3.2572    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7034   -1.8852    2.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -1.6406    1.5969 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20 15  1  0
 30 25  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 30 59  1  0
M  END


  Mrv1533004231518242D          

 30 31  0  0  0  0            999 V2000
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   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  1  0  0  0  0
  7  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 15 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307409

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=CNCCCCN(CCCNC(=O)C1=CC=CC=C1)C(=O)C=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N3O3/c28-20-25-16-7-8-18-27(23(29)15-14-21-10-3-1-4-11-21)19-9-17-26-24(30)22-12-5-2-6-13-22/h1-6,10-15,20H,7-9,16-19H2,(H,25,28)(H,26,30)

> <INCHI_KEY>
IGTCYLQHMDCGHA-UHFFFAOYSA-N

> <FORMULA>
C24H29N3O3

> <MOLECULAR_WEIGHT>
407.514

> <EXACT_MASS>
407.220891806

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.67362176117343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-formamidobutyl)-3-phenyl-N-[3-(phenylformamido)propyl]prop-2-enamide

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.262979245666666

> <ALOGPS_LOGS>
-5.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.014552033928144

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.973741477160825

> <JCHEM_PKA_STRONGEST_BASIC>
-0.025879910363268865

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
120.01810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-formamidobutyl)-3-phenyl-N-[3-(phenylformamido)propyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      14.670  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      20.005  -0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.339   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+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                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    8   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Value	Source
N-[3-(N-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidate	Generator

Chemical Formula

C₂₄H₂₉N₃O₃

Average Mass

407.5140 Da

Monoisotopic Mass

407.22089 Da

IUPAC Name

N-(4-formamidobutyl)-3-phenyl-N-[3-(phenylformamido)propyl]prop-2-enamide

Traditional Name

N-(4-formamidobutyl)-3-phenyl-N-[3-(phenylformamido)propyl]prop-2-enamide

CAS Registry Number

Not Available

SMILES

O=CNCCCCN(CCCNC(=O)C1=CC=CC=C1)C(=O)C=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C24H29N3O3/c28-20-25-16-7-8-18-27(23(29)15-14-21-10-3-1-4-11-21)19-9-17-26-24(30)22-12-5-2-6-13-22/h1-6,10-15,20H,7-9,16-19H2,(H,25,28)(H,26,30)

InChI Key

IGTCYLQHMDCGHA-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
Chisocheton lasiocarpus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acids and derivatives. These are organic aromatic compounds containing a benzene and a carboxylic acid group (or a derivative thereof) forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Not Available

Direct Parent

Cinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Styrene
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	2.67	ALOGPS
logP	2.26	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.97	ChemAxon
pKa (Strongest Basic)	-0.026	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.51 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	120.02 m³·mol⁻¹	ChemAxon
Polarizability	46.67 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

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-[3-(n-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid (NP0307409)

MOL for NP0307409 (n-[3-(n-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid)

3D MOL for NP0307409 (n-[3-(n-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid)

3D SDF for NP0307409 (n-[3-(n-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid)

3D-SDF for NP0307409 (n-[3-(n-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid)

PDB for NP0307409 (n-[3-(n-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid)

3D PDB for NP0307409 (n-[3-(n-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid)

SMILES for NP0307409 (n-[3-(n-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid)

INCHI for NP0307409 (n-[3-(n-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid)

Structure for NP0307409 (n-[3-(n-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid)

3D Structure for NP0307409 (n-[3-(n-{4-[(hydroxymethylidene)amino]butyl}-3-phenylprop-2-enamido)propyl]benzenecarboximidic acid)