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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:36 UTC

Update Date

2022-03-07 02:53:17 UTC

HMDB ID

HMDB0032226

Secondary Accession Numbers

HMDB32226

Metabolite Identification

Common Name

N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide

Description

N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide, also known as (2E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enimidate, 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. Based on a literature review very few articles have been published on N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02241220562D          

 27 28  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    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 O   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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  5 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
M  END

HMDB0032226
     RDKit          3D
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide
 52 53  0  0  0  0  0  0  0  0999 V2000
   -8.7138   -1.6052   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1812   -1.0064   -0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121   -0.8146   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916   -1.2081   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400   -1.0002   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -0.4068   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.2243   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    0.3221    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.5114    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    1.0512    2.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    0.1337   -0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    0.3887    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -0.0942   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    0.1711   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    1.3619   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    1.5647   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542    0.5900   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    0.8117   -0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    1.9788   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750   -0.5909   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549   -1.5868    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -2.7841    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -0.7720   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9276   -0.0413    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141   -0.2297    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966    0.1754    1.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5867    0.7757    3.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7981   -1.7623   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2512   -2.6131   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5411   -0.9681   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634   -1.6613   -2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013   -1.3150   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -0.5370   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    0.6530    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -0.3180   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    1.4793    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718   -0.1285    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -1.1850   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.4046   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    2.1361   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3427    2.4923   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0520    2.8494   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304    2.0550   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6281    2.0801   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765   -2.5838    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9791   -3.4361    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -3.3509    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -1.7310    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    0.4220    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3114    0.7479    3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422    0.1065    3.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1313    1.7593    2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
M  END

  Mrv0541 02241220562D          

 27 28  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    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 O   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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  5 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032226

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(\C=C\C(=O)NCCC2=CC(OC)=C(OC)C=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)/b10-7+

> <INCHI_KEY>
OZNUPWACHHUIKC-JXMROGBWSA-N

> <FORMULA>
C21H25NO5

> <MOLECULAR_WEIGHT>
371.4269

> <EXACT_MASS>
371.173272915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.23481090674949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.935268971666667

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.298863148859898

> <JCHEM_PKA_STRONGEST_BASIC>
1.2097537073132847

> <JCHEM_POLAR_SURFACE_AREA>
66.02000000000001

> <JCHEM_REFRACTIVITY>
104.9992

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032226
     RDKit          3D
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide
 52 53  0  0  0  0  0  0  0  0999 V2000
   -8.7138   -1.6052   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1812   -1.0064   -0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121   -0.8146   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916   -1.2081   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400   -1.0002   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -0.4068   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.2243   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    0.3221    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.5114    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    1.0512    2.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    0.1337   -0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    0.3887    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -0.0942   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    0.1711   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    1.3619   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    1.5647   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542    0.5900   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    0.8117   -0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    1.9788   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750   -0.5909   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549   -1.5868    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -2.7841    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -0.7720   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9276   -0.0413    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141   -0.2297    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966    0.1754    1.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5867    0.7757    3.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7981   -1.7623   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2512   -2.6131   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5411   -0.9681   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634   -1.6613   -2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013   -1.3150   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -0.5370   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    0.6530    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -0.3180   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    1.4793    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718   -0.1285    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -1.1850   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.4046   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    2.1361   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3427    2.4923   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0520    2.8494   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304    2.0550   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6281    2.0801   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765   -2.5838    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9791   -3.4361    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -3.3509    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -1.7310    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    0.4220    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3114    0.7479    3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422    0.1065    3.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1313    1.7593    2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  8 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11    5                                                       
CONECT   15    2   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   18                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0032226
HETATM    1  C1  UNL     1      -8.714  -1.605  -1.560  1.00  0.00           C  
HETATM    2  O1  UNL     1      -8.181  -1.006  -0.404  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.812  -0.815  -0.327  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.992  -1.208  -1.373  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.640  -1.000  -1.257  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.066  -0.407  -0.123  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.618  -0.224  -0.086  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.001   0.322   0.937  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.550   0.511   0.989  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.056   1.051   2.029  1.00  0.00           O  
HETATM   11  N1  UNL     1       0.343   0.134  -0.042  1.00  0.00           N  
HETATM   12  C9  UNL     1       1.766   0.389   0.159  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.495  -0.094  -1.059  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.948   0.171  -0.842  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.534   1.362  -1.230  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.897   1.565  -1.007  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.654   0.590  -0.406  1.00  0.00           C  
HETATM   18  O3  UNL     1       7.988   0.812  -0.198  1.00  0.00           O  
HETATM   19  C15 UNL     1       8.673   1.979  -0.552  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.075  -0.591  -0.022  1.00  0.00           C  
HETATM   21  O4  UNL     1       6.855  -1.587   0.593  1.00  0.00           O  
HETATM   22  C17 UNL     1       6.248  -2.784   0.979  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.731  -0.772  -0.250  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.928  -0.041   0.872  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.314  -0.230   0.807  1.00  0.00           C  
HETATM   26  O5  UNL     1      -7.097   0.175   1.868  1.00  0.00           O  
HETATM   27  C21 UNL     1      -6.587   0.776   3.033  1.00  0.00           C  
HETATM   28  H1  UNL     1      -9.798  -1.762  -1.507  1.00  0.00           H  
HETATM   29  H2  UNL     1      -8.251  -2.613  -1.731  1.00  0.00           H  
HETATM   30  H3  UNL     1      -8.541  -0.968  -2.474  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.463  -1.661  -2.231  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.001  -1.315  -2.089  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.988  -0.537  -0.912  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.571   0.653   1.788  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.005  -0.318  -0.928  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.922   1.479   0.308  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.072  -0.129   1.077  1.00  0.00           H  
HETATM   38  H11 UNL     1       2.310  -1.185  -1.149  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.108   0.405  -1.967  1.00  0.00           H  
HETATM   40  H13 UNL     1       3.950   2.136  -1.703  1.00  0.00           H  
HETATM   41  H14 UNL     1       6.343   2.492  -1.311  1.00  0.00           H  
HETATM   42  H15 UNL     1       8.052   2.849  -0.255  1.00  0.00           H  
HETATM   43  H16 UNL     1       8.830   2.055  -1.663  1.00  0.00           H  
HETATM   44  H17 UNL     1       9.628   2.080  -0.003  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.377  -2.584   1.663  1.00  0.00           H  
HETATM   46  H19 UNL     1       6.979  -3.436   1.479  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.806  -3.351   0.124  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.301  -1.731   0.071  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.527   0.422   1.768  1.00  0.00           H  
HETATM   50  H23 UNL     1      -7.311   0.748   3.872  1.00  0.00           H  
HETATM   51  H24 UNL     1      -5.742   0.107   3.375  1.00  0.00           H  
HETATM   52  H25 UNL     1      -6.131   1.759   2.871  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   24
CONECT    7    8    8   33
CONECT    8    9   34
CONECT    9   10   10   11
CONECT   11   12   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   15   23
CONECT   15   16   40
CONECT   16   17   17   41
CONECT   17   18   20
CONECT   18   19
CONECT   19   42   43   44
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   45   46   47
CONECT   23   48
CONECT   24   25   25   49
CONECT   25   26
CONECT   26   27
CONECT   27   50   51   52
END

HMDB0032226
     RDKit          3D
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide
 52 53  0  0  0  0  0  0  0  0999 V2000
   -8.7138   -1.6052   -1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1812   -1.0064   -0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121   -0.8146   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9916   -1.2081   -1.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400   -1.0002   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -0.4068   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6175   -0.2243   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0015    0.3221    0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497    0.5114    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    1.0512    2.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    0.1337   -0.0415 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    0.3887    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -0.0942   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    0.1711   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    1.3619   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8968    1.5647   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542    0.5900   -0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882    0.8117   -0.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    1.9788   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0750   -0.5909   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8549   -1.5868    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480   -2.7841    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -0.7720   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9276   -0.0413    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141   -0.2297    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966    0.1754    1.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5867    0.7757    3.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7981   -1.7623   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2512   -2.6131   -1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5411   -0.9681   -2.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634   -1.6613   -2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0013   -1.3150   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875   -0.5370   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    0.6530    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0051   -0.3180   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    1.4793    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718   -0.1285    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -1.1850   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083    0.4046   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9500    2.1361   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3427    2.4923   -1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0520    2.8494   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8304    2.0550   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6281    2.0801   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3765   -2.5838    1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9791   -3.4361    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -3.3509    0.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3011   -1.7310    0.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    0.4220    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3114    0.7479    3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422    0.1065    3.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1313    1.7593    2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamate amide	Generator
(2E)-3-(3,4-Dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enimidate	HMDB

Chemical Formula

C₂₁H₂₅NO₅

Average Molecular Weight

371.4269

Monoisotopic Molecular Weight

371.173272915

IUPAC Name

(2E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

Traditional Name

(2E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

CAS Registry Number

69444-90-2

SMILES

COC1=CC=C(\C=C\C(=O)NCCC2=CC(OC)=C(OC)C=C2)C=C1OC

InChI Identifier

InChI=1S/C21H25NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)/b10-7+

InChI Key

OZNUPWACHHUIKC-JXMROGBWSA-N

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
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0032226)
Cell membrane (HMDB: HMDB0032226)

Source

Endogenous

Endogenous (HMDB: HMDB0032226)

Plant

Plant (HMDB: HMDB0032226)

Exogenous

Food

Food (HMDB: HMDB0032226)

Exogenous (HMDB: HMDB0032226)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0028 g/L	ALOGPS
logP	3.34	ALOGPS
logP	2.94	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	15.3	ChemAxon
pKa (Strongest Basic)	1.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.02 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	105 m³·mol⁻¹	ChemAxon
Polarizability	41.23 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.607	30932474
DeepCCS	[M-H]-	184.14	30932474
DeepCCS	[M-2H]-	218.598	30932474
DeepCCS	[M+Na]+	194.561	30932474
AllCCS	[M+H]+	192.3	32859911
AllCCS	[M+H-H2O]+	189.5	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.8	32859911
AllCCS	[M-H]-	194.1	32859911
AllCCS	[M+Na-2H]-	194.4	32859911
AllCCS	[M+HCOO]-	194.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide	COC1=CC=C(\C=C\C(=O)NCCC2=CC(OC)=C(OC)C=C2)C=C1OC	4745.9	Standard polar	33892256
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide	COC1=CC=C(\C=C\C(=O)NCCC2=CC(OC)=C(OC)C=C2)C=C1OC	3214.3	Standard non polar	33892256
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide	COC1=CC=C(\C=C\C(=O)NCCC2=CC(OC)=C(OC)C=C2)C=C1OC	3444.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide,1TMS,isomer #1	COC1=CC=C(/C=C/C(=O)N(CCC2=CC=C(OC)C(OC)=C2)[Si](C)(C)C)C=C1OC	3351.0	Semi standard non polar	33892256
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide,1TMS,isomer #1	COC1=CC=C(/C=C/C(=O)N(CCC2=CC=C(OC)C(OC)=C2)[Si](C)(C)C)C=C1OC	3235.4	Standard non polar	33892256
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide,1TBDMS,isomer #1	COC1=CC=C(/C=C/C(=O)N(CCC2=CC=C(OC)C(OC)=C2)[Si](C)(C)C(C)(C)C)C=C1OC	3576.8	Semi standard non polar	33892256
N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide,1TBDMS,isomer #1	COC1=CC=C(/C=C/C(=O)N(CCC2=CC=C(OC)C(OC)=C2)[Si](C)(C)C(C)(C)C)C=C1OC	3432.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0btc-0649000000-b0531a3f5683c4882894	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide 10V, Positive-QTOF	splash10-00di-0809000000-93ca588adf222c6450b6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide 20V, Positive-QTOF	splash10-00lu-0901000000-280561b6eba2ef620119	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide 40V, Positive-QTOF	splash10-02t9-1900000000-6a94612cefa7d9b03b1c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide 10V, Negative-QTOF	splash10-00di-0009000000-513e007e33da7eb041f9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide 20V, Negative-QTOF	splash10-0mc3-0539000000-674bcea0b5b0b4226ce4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide 40V, Negative-QTOF	splash10-0btc-0960000000-cd219af36cb03ca20cfd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide 10V, Negative-QTOF	splash10-00di-0009000000-fc4e4390d724b676c11c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide 20V, Negative-QTOF	splash10-00dr-0519000000-1a29fc1f403828306d00	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide 40V, Negative-QTOF	splash10-00r2-1941000000-6697f735f3eb68cca7c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide 10V, Positive-QTOF	splash10-00di-0009000000-5fd66980f2e4fbd9526e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide 20V, Positive-QTOF	splash10-00dl-0319000000-d9d22bc61346b1a56acf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide 40V, Positive-QTOF	splash10-03di-0912000000-811be7f218a617620b5d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009304

KNApSAcK ID

Not Available

Chemspider ID

894837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1042026

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide (HMDB0032226)

MOL for HMDB0032226 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

3D MOL for HMDB0032226 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

3D SDF for HMDB0032226 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

3D-SDF for HMDB0032226 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

PDB for HMDB0032226 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

3D PDB for HMDB0032226 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

SMILES for HMDB0032226 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

INCHI for HMDB0032226 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

Structure for HMDB0032226 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

3D Structure for HMDB0032226 (N-[2-(3,4-Dimethoxyphenyl)ethyl]-3,4-dimethoxycinnamic acid amide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra