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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:35 UTC

Update Date

2022-03-07 02:53:17 UTC

HMDB ID

HMDB0032224

Secondary Accession Numbers

HMDB32224

Metabolite Identification

Common Name

N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide

Description

N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review a significant number of articles have been published on N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide.

Structure

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

  Mrv0541 05061306252D          

 25 26  0  0  0  0            999 V2000
    2.8579    0.0000    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
   -7.1447    0.8250    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
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
   -5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 16 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19  9  2  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24  1  1  0  0  0  0
 24 15  1  0  0  0  0
 25  2  1  0  0  0  0
 25 16  1  0  0  0  0
M  END

HMDB0032224
     RDKit          3D
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.5981   -3.6685   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718   -2.3210   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -1.5348    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -2.0547   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654   -1.2303    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    0.1469    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    1.0029    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    1.2188   -0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065    1.5748    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    1.6728    1.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.8791   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    2.7769   -1.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    1.0523   -0.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.6723   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    1.4367   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157    0.3021   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2924    0.5048    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1852   -0.5941    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7608   -1.8419   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542   -1.9975   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223   -0.9401   -0.6701 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    0.6830    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    2.0176    0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894    3.0178    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644   -0.1655    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -3.9810   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442   -4.2052    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5285   -3.9741   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -3.1663   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.5884    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    1.8409    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    0.2779    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    1.1240   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    0.2085    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    0.3637   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775   -0.3999   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    2.0846   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311    1.9452    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6445    1.4884    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1911   -0.4555    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4305   -2.7219   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1582   -2.9971   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    2.8941    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    3.9597    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413    3.4337   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973    0.2583    0.1728 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25  3  1  0
 21 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
M  END

  Mrv0541 05061306252D          

 25 26  0  0  0  0            999 V2000
    2.8579    0.0000    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
   -7.1447    0.8250    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
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
   -5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 16 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19  9  2  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21 12  1  0  0  0  0
 21 18  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24  1  1  0  0  0  0
 24 15  1  0  0  0  0
 25  2  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032224

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC)=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O4/c1-24-15-7-6-13(16(11-15)25-2)12-21-18(23)17(22)20-10-8-14-5-3-4-9-19-14/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,22)(H,21,23)

> <INCHI_KEY>
HETCYFFYGYGQSP-UHFFFAOYSA-N

> <FORMULA>
C18H21N3O4

> <MOLECULAR_WEIGHT>
343.377

> <EXACT_MASS>
343.153206175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.75141633548613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,4-dimethoxyphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.8041312376666667

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.139723432800196

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.968484491721153

> <JCHEM_PKA_STRONGEST_BASIC>
4.545168910018071

> <JCHEM_POLAR_SURFACE_AREA>
89.55000000000001

> <JCHEM_REFRACTIVITY>
92.04829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2,4-dimethoxyphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032224
     RDKit          3D
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.5981   -3.6685   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718   -2.3210   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -1.5348    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -2.0547   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654   -1.2303    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    0.1469    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    1.0029    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    1.2188   -0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065    1.5748    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    1.6728    1.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.8791   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    2.7769   -1.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    1.0523   -0.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.6723   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    1.4367   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157    0.3021   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2924    0.5048    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1852   -0.5941    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7608   -1.8419   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542   -1.9975   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223   -0.9401   -0.6701 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    0.6830    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    2.0176    0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894    3.0178    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644   -0.1655    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -3.9810   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442   -4.2052    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5285   -3.9741   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -3.1663   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.5884    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    1.8409    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    0.2779    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    1.1240   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    0.2085    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    0.3637   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775   -0.3999   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    2.0846   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311    1.9452    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6445    1.4884    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1911   -0.4555    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4305   -2.7219   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1582   -2.9971   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    2.8941    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    3.9597    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413    3.4337   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973    0.2583    0.1728 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25  3  1  0
 21 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0     -10.669   0.000   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -6.668   2.310   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -2.667   1.540   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   14                                                       
CONECT    6    7   13                                                       
CONECT    7    6   15                                                       
CONECT    8   10   14                                                       
CONECT    9    4   19                                                       
CONECT   10    8   20                                                       
CONECT   11   15   16                                                       
CONECT   12   13   21                                                       
CONECT   13    6   12   16                                                  
CONECT   14    5    8   19                                                  
CONECT   15    7   11   24                                                  
CONECT   16   11   13   25                                                  
CONECT   17   18   20   22                                                  
CONECT   18   17   21   23                                                  
CONECT   19    9   14                                                       
CONECT   20   10   17                                                       
CONECT   21   12   18                                                       
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24    1   15                                                       
CONECT   25    2   16                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0032224
HETATM    1  C1  UNL     1       6.598  -3.669  -0.180  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.572  -2.321  -0.062  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.432  -1.535   0.004  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.164  -2.055  -0.058  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.065  -1.230   0.023  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.192   0.147   0.177  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.104   1.003   0.599  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.014   1.219  -0.254  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.206   1.575   0.295  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.499   1.673   1.548  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.364   1.879  -0.633  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.271   2.777  -1.460  1.00  0.00           O  
HETATM   13  N2  UNL     1      -2.418   1.052  -0.403  1.00  0.00           N  
HETATM   14  C9  UNL     1      -3.701   0.672  -0.567  1.00  0.00           C  
HETATM   15  C10 UNL     1      -4.930   1.437  -0.280  1.00  0.00           C  
HETATM   16  C11 UNL     1      -6.016   0.302  -0.304  1.00  0.00           C  
HETATM   17  C12 UNL     1      -7.292   0.505   0.113  1.00  0.00           C  
HETATM   18  C13 UNL     1      -8.185  -0.594   0.166  1.00  0.00           C  
HETATM   19  C14 UNL     1      -7.761  -1.842  -0.204  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.454  -1.997  -0.628  1.00  0.00           C  
HETATM   21  N3  UNL     1      -5.622  -0.940  -0.670  1.00  0.00           N  
HETATM   22  C16 UNL     1       4.506   0.683   0.235  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.581   2.018   0.362  1.00  0.00           O  
HETATM   24  C17 UNL     1       5.489   3.018   0.448  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.564  -0.165   0.146  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.756  -3.981  -0.858  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.544  -4.205   0.794  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.528  -3.974  -0.728  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.022  -3.166  -0.145  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.059  -1.588   0.006  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.439   1.841   1.178  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.606   0.278   1.466  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.137   1.124  -1.286  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.995   0.209   0.365  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.864   0.364  -1.746  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.877  -0.400  -0.140  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.229   2.085  -1.148  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.031   1.945   0.666  1.00  0.00           H  
HETATM   39  H14 UNL     1      -7.644   1.488   0.418  1.00  0.00           H  
HETATM   40  H15 UNL     1      -9.191  -0.456   0.515  1.00  0.00           H  
HETATM   41  H16 UNL     1      -8.430  -2.722  -0.175  1.00  0.00           H  
HETATM   42  H17 UNL     1      -6.158  -2.997  -0.958  1.00  0.00           H  
HETATM   43  H18 UNL     1       6.484   2.894   0.849  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.046   3.960   0.947  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.641   3.434  -0.621  1.00  0.00           H  
HETATM   46  H21 UNL     1       6.597   0.258   0.173  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   22
CONECT    7    8   31   32
CONECT    8    9   33
CONECT    9   10   10   11
CONECT   11   12   12   13
CONECT   13   14   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17   17   21
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20   41
CONECT   20   21   21   42
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   43   44   45
CONECT   25   46
END

HMDB0032224
     RDKit          3D
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.5981   -3.6685   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718   -2.3210   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -1.5348    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -2.0547   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0654   -1.2303    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    0.1469    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    1.0029    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    1.2188   -0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065    1.5748    0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4989    1.6728    1.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    1.8791   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    2.7769   -1.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    1.0523   -0.4033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.6723   -0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299    1.4367   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0157    0.3021   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2924    0.5048    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1852   -0.5941    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7608   -1.8419   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4542   -1.9975   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223   -0.9401   -0.6701 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    0.6830    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    2.0176    0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4894    3.0178    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644   -0.1655    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565   -3.9810   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442   -4.2052    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5285   -3.9741   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -3.1663   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.5884    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    1.8409    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    0.2779    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    1.1240   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    0.2085    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    0.3637   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775   -0.3999   -0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295    2.0846   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311    1.9452    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6445    1.4884    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1911   -0.4555    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4305   -2.7219   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1582   -2.9971   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    2.8941    0.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    3.9597    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413    3.4337   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5973    0.2583    0.1728 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  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25  3  1  0
 21 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₁N₃O₄

Average Molecular Weight

343.377

Monoisotopic Molecular Weight

343.153206175

IUPAC Name

N-[(2,4-dimethoxyphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide

Traditional Name

N-[(2,4-dimethoxyphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide

CAS Registry Number

745047-53-4

SMILES

COC1=CC(OC)=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=C1

InChI Identifier

InChI=1S/C18H21N3O4/c1-24-15-7-6-13(16(11-15)25-2)12-21-18(23)17(22)20-10-8-14-5-3-4-9-19-14/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,22)(H,21,23)

InChI Key

HETCYFFYGYGQSP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	123.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	Not Available	Not Available
Water Solubility	9270 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.895 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	1.54	ALOGPS
logP	0.8	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.97	ChemAxon
pKa (Strongest Basic)	4.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.55 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	92.05 m³·mol⁻¹	ChemAxon
Polarizability	36.75 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
DarkChem	[M+H]+	183.095	31661259
DarkChem	[M-H]-	180.116	31661259
DeepCCS	[M+H]+	185.595	30932474
DeepCCS	[M-H]-	183.237	30932474
DeepCCS	[M-2H]-	217.344	30932474
DeepCCS	[M+Na]+	192.794	30932474
AllCCS	[M+H]+	182.3	32859911
AllCCS	[M+H-H2O]+	179.2	32859911
AllCCS	[M+NH4]+	185.2	32859911
AllCCS	[M+Na]+	186.0	32859911
AllCCS	[M-H]-	183.2	32859911
AllCCS	[M+Na-2H]-	183.5	32859911
AllCCS	[M+HCOO]-	184.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide	COC1=CC(OC)=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=C1	3470.6	Standard polar	33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide	COC1=CC(OC)=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=C1	2309.8	Standard non polar	33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide	COC1=CC(OC)=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=C1	3023.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #1	COC1=CC=C(CN(C(=O)C(=O)NCCC2=CC=CC=N2)[Si](C)(C)C)C(OC)=C1	3047.5	Semi standard non polar	33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #1	COC1=CC=C(CN(C(=O)C(=O)NCCC2=CC=CC=N2)[Si](C)(C)C)C(OC)=C1	2668.4	Standard non polar	33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #2	COC1=CC=C(CNC(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C)C(OC)=C1	3103.4	Semi standard non polar	33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #2	COC1=CC=C(CNC(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C)C(OC)=C1	2904.1	Standard non polar	33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TMS,isomer #1	COC1=CC=C(CN(C(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C)[Si](C)(C)C)C(OC)=C1	2905.5	Semi standard non polar	33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TMS,isomer #1	COC1=CC=C(CN(C(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C)[Si](C)(C)C)C(OC)=C1	2876.6	Standard non polar	33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #1	COC1=CC=C(CN(C(=O)C(=O)NCCC2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C(OC)=C1	3299.1	Semi standard non polar	33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #1	COC1=CC=C(CN(C(=O)C(=O)NCCC2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C(OC)=C1	2997.7	Standard non polar	33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #2	COC1=CC=C(CNC(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C(OC)=C1	3347.6	Semi standard non polar	33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #2	COC1=CC=C(CNC(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C(OC)=C1	3102.0	Standard non polar	33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TBDMS,isomer #1	COC1=CC=C(CN(C(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(OC)=C1	3407.8	Semi standard non polar	33892256
N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TBDMS,isomer #1	COC1=CC=C(CN(C(=O)C(=O)N(CCC2=CC=CC=N2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(OC)=C1	3276.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ukd-2921000000-f3a8289b0c87772059ab	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 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 - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Positive-QTOF	splash10-0006-0917000000-f0aa512c57844fcf5e4b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Positive-QTOF	splash10-0a4l-0900000000-6124ff3c4a38f70afd99	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Positive-QTOF	splash10-0a4i-2900000000-e228811a83794bc95ddf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Negative-QTOF	splash10-0006-0918000000-cff46ff55252a8416f32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Negative-QTOF	splash10-00dl-1932000000-7757e035454343530fad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Negative-QTOF	splash10-0fdo-6920000000-aa31cdd1a997a0402032	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Positive-QTOF	splash10-0006-0906000000-598a047000e4be0d471a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Positive-QTOF	splash10-0zfr-0900000000-4e29d5196510ca54e8c3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Positive-QTOF	splash10-0pi0-2900000000-a27abdec29db2f7dfe62	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Negative-QTOF	splash10-0006-2409000000-9682e60f59e550ff34fe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Negative-QTOF	splash10-0006-9700000000-783665f966608757a767	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Negative-QTOF	splash10-0006-9400000000-d60f78f3208fd6289957	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB009302

KNApSAcK ID

Not Available

Chemspider ID

9914115

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11739408

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1590351

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 N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide (HMDB0032224)

MOL for HMDB0032224 (N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

3D MOL for HMDB0032224 (N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

3D SDF for HMDB0032224 (N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

3D-SDF for HMDB0032224 (N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

PDB for HMDB0032224 (N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

3D PDB for HMDB0032224 (N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

SMILES for HMDB0032224 (N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

INCHI for HMDB0032224 (N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

Structure for HMDB0032224 (N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

3D Structure for HMDB0032224 (N1-(2,4-Dimethoxybenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra