NP-MRD: Showing NP-Card for 3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid (NP0145964)

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Record Information

Version

2.0

Created at

2022-09-02 01:16:17 UTC

Updated at

2022-09-02 01:16:17 UTC

NP-MRD ID

NP0145964

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid

Description

3-(3,4-Dimethoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. 3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid is found in Chenopodium album. 3-(3,4-Dimethoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652308231911562D          

 26 27  0  0  0  0            999 V2000
   -4.2868    7.4250    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
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   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
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 11 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
  9 20  1  4  0  0  0
 21 11  1  4  0  0  0
 21 20  2  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24 17  1  0  0  0  0
 25  2  1  0  0  0  0
 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
M  END

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
    8.9070    1.3323    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    1.4059    0.2245 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544    0.7880    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    0.1113    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -0.5048    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.4420   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -1.0980   -0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -0.0868   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -0.6341   -0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    0.0790   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    1.3841    0.4058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -0.4921   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    0.2506    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -0.2375   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -1.5039   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959   -1.8922   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -1.0108   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8137   -1.3931   -0.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1557   -2.6881   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2046    0.2519    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2420    1.0956    0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9402    2.3969    0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    0.6492    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173    0.2361   -1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332    0.8655   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693    1.5599   -2.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907    1.9877    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9277    0.2695    1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9350    1.7515    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9103    0.0267    2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696   -1.0378    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.4554   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537   -1.9853    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    0.2299    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.7893   -0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940    1.5511    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   -1.5039   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    1.2700    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -2.1998   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7646   -2.8869   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2374   -2.7617   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7880   -3.4531   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6247   -2.8741   -1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3600    2.3764    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8793    2.9705    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689    2.9046    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710    1.6463    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322    0.2921   -2.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043    1.6693   -3.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 25  2  0
 25 26  1  0
 25 24  1  0
 24  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 23  2  0
 23 20  1  0
 20 21  1  0
 21 22  1  0
 20 17  2  0
 17 18  1  0
 18 19  1  0
 17 16  1  0
 16 15  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
 15 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 26 49  1  0
 24 48  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 23 47  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 16 40  1  0
 15 39  1  0
  5 31  1  0
  4 30  1  0
M  END


  Mrv1652308231911562D          

 26 27  0  0  0  0            999 V2000
   -4.2868    7.4250    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
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    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
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   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
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 11 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  2  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  2  0  0  0  0
  9 20  1  4  0  0  0
 21 11  1  4  0  0  0
 21 20  2  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24  1  1  0  0  0  0
 24 17  1  0  0  0  0
 25  2  1  0  0  0  0
 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145964

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(CCN=C(O)C=CC2=CC(OC)=C(OC)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO5/c1-24-17-7-4-15(12-16(17)22)10-11-21-20(23)9-6-14-5-8-18(25-2)19(13-14)26-3/h4-9,12-13,22H,10-11H2,1-3H3,(H,21,23)

> <INCHI_KEY>
NDWMTKYDUPKTPL-UHFFFAOYSA-N

> <FORMULA>
C20H23NO5

> <MOLECULAR_WEIGHT>
357.406

> <EXACT_MASS>
357.157622845

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.535049384025626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dimethoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
2.988927974029687

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.903224641810677

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2645982174712165

> <JCHEM_PKA_STRONGEST_BASIC>
6.279650602429061

> <JCHEM_POLAR_SURFACE_AREA>
80.51000000000002

> <JCHEM_REFRACTIVITY>
101.03859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dimethoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-19         0                                  
HETATM    1  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -8.002   4.620   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -9.336  11.550   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4    7   15                                                       
CONECT    5    8   14                                                       
CONECT    6    9   14                                                       
CONECT    7    4   17                                                       
CONECT    8    5   18                                                       
CONECT    9    6   20                                                       
CONECT   10   11   15                                                       
CONECT   11   10   21                                                       
CONECT   12   15   16                                                       
CONECT   13   14   19                                                       
CONECT   14    5    6   13                                                  
CONECT   15    4   10   12                                                  
CONECT   16   12   17   22                                                  
CONECT   17    7   16   24                                                  
CONECT   18    8   19   25                                                  
CONECT   19   13   18   26                                                  
CONECT   20    9   21   23                                                  
CONECT   21   11   20                                                       
CONECT   22   16                                                            
CONECT   23   20                                                            
CONECT   24    1   17                                                       
CONECT   25    2   18                                                       
CONECT   26    3   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Value	Source
3-(3,4-Dimethoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidate	Generator

Chemical Formula

C₂₀H₂₃NO₅

Average Mass

357.4060 Da

Monoisotopic Mass

357.15762 Da

IUPAC Name

3-(3,4-dimethoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid

Traditional Name

3-(3,4-dimethoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(CCN=C(O)C=CC2=CC(OC)=C(OC)C=C2)C=C1

InChI Identifier

InChI=1S/C20H23NO5/c1-24-17-7-4-15(12-16(17)22)10-11-21-20(23)9-6-14-5-8-18(25-2)19(13-14)26-3/h4-9,12-13,22H,10-11H2,1-3H3,(H,21,23)

InChI Key

NDWMTKYDUPKTPL-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
Chenopodium album	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid amides

Direct Parent

Cinnamic acid amides

Alternative Parents

Substituents

Cinnamic acid amide
Methoxyphenol
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organooxygen 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	3.69	ALOGPS
logP	2.99	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	6.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	101.04 m³·mol⁻¹	ChemAxon
Polarizability	39.54 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

HMDB0135472

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB092441

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 3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid (NP0145964)

MOL for NP0145964 (3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid)

3D MOL for NP0145964 (3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid)

3D SDF for NP0145964 (3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid)

3D-SDF for NP0145964 (3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid)

PDB for NP0145964 (3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid)

3D PDB for NP0145964 (3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid)

SMILES for NP0145964 (3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid)

INCHI for NP0145964 (3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid)

Structure for NP0145964 (3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid)

3D Structure for NP0145964 (3-(3,4-dimethoxyphenyl)-n-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enimidic acid)