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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:31 UTC

Update Date

2022-03-07 02:53:20 UTC

HMDB ID

HMDB0032383

Secondary Accession Numbers

HMDB32383

Metabolite Identification

Common Name

N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide

Description

N1-(2-Methoxy-4-methylbenzyl)-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 very few articles have been published on N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide.

Structure

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

HMDB0032383
     RDKit          3D
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide
 45 46  0  0  0  0  0  0  0  0999 V2000
   -6.2778   -0.8595    2.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099   -0.9259    2.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -0.6276    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -0.2637   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675    0.0347   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    0.4277   -2.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -0.0429   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1582   -0.7111    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -1.1276    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -1.1299    1.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.0489    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    1.1838    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1194    0.1316   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061306292D          

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   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0032383

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O3/c1-13-6-7-14(16(11-13)24-2)12-21-18(23)17(22)20-10-8-15-5-3-4-9-19-15/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,22)(H,21,23)

> <INCHI_KEY>
DWXUCYSOIKPLJM-UHFFFAOYSA-N

> <FORMULA>
C18H21N3O3

> <MOLECULAR_WEIGHT>
327.3776

> <EXACT_MASS>
327.158291553

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.83200484503161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.4752238926666663

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.45997126662346

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.223174804608101

> <JCHEM_PKA_STRONGEST_BASIC>
4.545168925803865

> <JCHEM_POLAR_SURFACE_AREA>
80.32000000000001

> <JCHEM_REFRACTIVITY>
90.62629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032383
     RDKit          3D
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide
 45 46  0  0  0  0  0  0  0  0999 V2000
   -6.2778   -0.8595    2.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099   -0.9259    2.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -0.6276    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -0.2637   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675    0.0347   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    0.4277   -2.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -0.0429   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986   -0.4115   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -0.7111    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -1.1276    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -1.1299    1.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.0489    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    1.1838    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -0.0634    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -1.1877    0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3381    0.9600   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    0.4066    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    0.3321   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    1.4041    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7202    1.3351   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
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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      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      14.671  -0.770   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      18.672  -1.540   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      17.338   0.770   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   24                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   15                                                       
CONECT    6    7   13                                                       
CONECT    7    6   14                                                       
CONECT    8   10   15                                                       
CONECT    9    4   19                                                       
CONECT   10    8   20                                                       
CONECT   11   13   16                                                       
CONECT   12   14   21                                                       
CONECT   13    1    6   11                                                  
CONECT   14    7   12   16                                                  
CONECT   15    5    8   19                                                  
CONECT   16   11   14   24                                                  
CONECT   17   18   20   22                                                  
CONECT   18   17   21   23                                                  
CONECT   19    9   15                                                       
CONECT   20   10   17                                                       
CONECT   21   12   18                                                       
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24    2   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0032383
HETATM    1  C1  UNL     1      -6.278  -0.860   2.458  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.910  -0.926   2.095  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.522  -0.628   0.795  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.439  -0.264  -0.165  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.068   0.035  -1.457  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.091   0.428  -2.478  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.728  -0.043  -1.767  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.799  -0.411  -0.796  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.158  -0.711   0.498  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.194  -1.128   1.560  1.00  0.00           C  
HETATM   11  N1  UNL     1      -0.823  -1.130   1.109  1.00  0.00           N  
HETATM   12  C10 UNL     1      -0.135   0.049   0.713  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.689   1.184   0.740  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.242  -0.063   0.267  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.778  -1.188   0.243  1.00  0.00           O  
HETATM   16  N2  UNL     1       1.974   1.070  -0.134  1.00  0.00           N  
HETATM   17  C12 UNL     1       3.338   0.960  -0.572  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.213   0.407   0.515  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.591   0.332  -0.020  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.425   1.404   0.129  1.00  0.00           C  
HETATM   21  C16 UNL     1       7.720   1.335  -0.373  1.00  0.00           C  
HETATM   22  C17 UNL     1       8.098   0.177  -1.000  1.00  0.00           C  
HETATM   23  C18 UNL     1       7.241  -0.896  -1.141  1.00  0.00           C  
HETATM   24  N3  UNL     1       6.011  -0.773  -0.641  1.00  0.00           N  
HETATM   25  H1  UNL     1      -6.744   0.109   2.203  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.376  -0.990   3.565  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.853  -1.680   1.953  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.500  -0.197   0.059  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.616   0.703  -3.436  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.683   1.303  -2.153  1.00  0.00           H  
HETATM   31  H7  UNL     1      -6.785  -0.425  -2.702  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.430   0.190  -2.780  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.752  -0.476  -1.074  1.00  0.00           H  
HETATM   34  H10 UNL     1      -2.459  -2.126   1.971  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.291  -0.439   2.448  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.319  -2.060   1.076  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.530   2.012  -0.119  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.758   1.972  -0.813  1.00  0.00           H  
HETATM   39  H15 UNL     1       3.438   0.277  -1.454  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.211   1.175   1.330  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.882  -0.572   0.920  1.00  0.00           H  
HETATM   42  H18 UNL     1       6.119   2.315   0.627  1.00  0.00           H  
HETATM   43  H19 UNL     1       8.355   2.200  -0.238  1.00  0.00           H  
HETATM   44  H20 UNL     1       9.119   0.132  -1.393  1.00  0.00           H  
HETATM   45  H21 UNL     1       7.601  -1.786  -1.650  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   28
CONECT    5    6    7    7
CONECT    6   29   30   31
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10
CONECT   10   11   34   35
CONECT   11   12   36
CONECT   12   13   13   14
CONECT   14   15   15   16
CONECT   16   17   37
CONECT   17   18   38   39
CONECT   18   19   40   41
CONECT   19   20   20   24
CONECT   20   21   42
CONECT   21   22   22   43
CONECT   22   23   44
CONECT   23   24   24   45
END

HMDB0032383
     RDKit          3D
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide
 45 46  0  0  0  0  0  0  0  0999 V2000
   -6.2778   -0.8595    2.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9099   -0.9259    2.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224   -0.6276    0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -0.2637   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675    0.0347   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    0.4277   -2.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -0.0429   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986   -0.4115   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582   -0.7111    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1944   -1.1276    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -1.1299    1.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    0.0489    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    1.1838    0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -0.0634    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -1.1877    0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736    1.0703   -0.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    0.9600   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    0.4066    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    0.3321   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    1.4041    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7202    1.3351   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981    0.1773   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -0.8956   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109   -0.7728   -0.6406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7435    0.1095    2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3760   -0.9899    3.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8532   -1.6799    1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5001   -0.1966    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6161    0.7032   -3.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832    1.3026   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854   -0.4249   -2.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    0.1901   -2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -0.4757   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -2.1258    1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906   -0.4386    2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -2.0596    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5298    2.0122   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7584    1.9718   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    0.2768   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112    1.1748    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -0.5723    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    2.3155    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3554    2.2002   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1194    0.1316   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6008   -1.7861   -1.6496 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  9  3  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₁N₃O₃

Average Molecular Weight

327.3776

Monoisotopic Molecular Weight

327.158291553

IUPAC Name

N-[(2-methoxy-4-methylphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide

Traditional Name

N-[(2-methoxy-4-methylphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide

CAS Registry Number

745047-97-6

SMILES

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

InChI Identifier

InChI=1S/C18H21N3O3/c1-13-6-7-14(16(11-13)24-2)12-21-18(23)17(22)20-10-8-15-5-3-4-9-19-15/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,22)(H,21,23)

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

meaty

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032383)
Cytoplasm (HMDB: HMDB0032383)

Source

Endogenous

Endogenous (HMDB: HMDB0032383)

Exogenous

Food

Food (HMDB: HMDB0032383)

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	0.054 g/L	ALOGPS
logP	1.75	ALOGPS
logP	1.48	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	4.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.32 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.63 m³·mol⁻¹	ChemAxon
Polarizability	35.83 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]+	177.361	31661259
DarkChem	[M-H]-	177.911	31661259
DeepCCS	[M+H]+	183.707	30932474
DeepCCS	[M-H]-	181.349	30932474
DeepCCS	[M-2H]-	214.761	30932474
DeepCCS	[M+Na]+	190.051	30932474
AllCCS	[M+H]+	178.9	32859911
AllCCS	[M+H-H2O]+	175.7	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.8	32859911
AllCCS	[M-H]-	180.9	32859911
AllCCS	[M+Na-2H]-	181.1	32859911
AllCCS	[M+HCOO]-	181.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide	COC1=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=CC(C)=C1	3221.2	Standard polar	33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide	COC1=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=CC(C)=C1	2177.3	Standard non polar	33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide	COC1=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=CC(C)=C1	2858.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #1	COC1=CC(C)=CC=C1CN(C(=O)C(=O)NCCC1=CC=CC=N1)[Si](C)(C)C	2890.3	Semi standard non polar	33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #1	COC1=CC(C)=CC=C1CN(C(=O)C(=O)NCCC1=CC=CC=N1)[Si](C)(C)C	2582.0	Standard non polar	33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #2	COC1=CC(C)=CC=C1CNC(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C	2938.0	Semi standard non polar	33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #2	COC1=CC(C)=CC=C1CNC(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C	2787.7	Standard non polar	33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TMS,isomer #1	COC1=CC(C)=CC=C1CN(C(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C)[Si](C)(C)C	2774.2	Semi standard non polar	33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TMS,isomer #1	COC1=CC(C)=CC=C1CN(C(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C)[Si](C)(C)C	2776.6	Standard non polar	33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #1	COC1=CC(C)=CC=C1CN(C(=O)C(=O)NCCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C	3128.2	Semi standard non polar	33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #1	COC1=CC(C)=CC=C1CN(C(=O)C(=O)NCCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C	2890.6	Standard non polar	33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #2	COC1=CC(C)=CC=C1CNC(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C	3176.1	Semi standard non polar	33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #2	COC1=CC(C)=CC=C1CNC(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C	2977.1	Standard non polar	33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TBDMS,isomer #1	COC1=CC(C)=CC=C1CN(C(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3268.5	Semi standard non polar	33892256
N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TBDMS,isomer #1	COC1=CC(C)=CC=C1CN(C(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3172.4	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-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052s-2920000000-3caab1d6731b9a3750f6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-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-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Positive-QTOF	splash10-004i-0914000000-a769cc99060f8374d363	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Positive-QTOF	splash10-052r-0900000000-3d9a4bd6797c268b03f3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Positive-QTOF	splash10-0a4r-3900000000-eba40cad1051c51ac80b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Negative-QTOF	splash10-004i-0916000000-293727dbac6f878e5b74	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Negative-QTOF	splash10-00di-1921000000-66c046b4fb74099c4ad5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Negative-QTOF	splash10-0006-9710000000-19d8d75f566fd3d1683e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Positive-QTOF	splash10-004i-0609000000-d0495c6a0a047f479053	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Positive-QTOF	splash10-052r-0901000000-fc596f30de597ae2c964	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Positive-QTOF	splash10-059i-2900000000-9e835572ff2454d7463b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Negative-QTOF	splash10-004i-2309000000-58a931db6ffee2000dff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Negative-QTOF	splash10-0006-8901000000-4a19170ebd5e9cd07340	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Negative-QTOF	splash10-006x-9303000000-16610de5398159307e94	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

FDB009802

KNApSAcK ID

Not Available

Chemspider ID

9396174

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11221120

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 N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide (HMDB0032383)

MOL for HMDB0032383 (N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

3D MOL for HMDB0032383 (N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

3D SDF for HMDB0032383 (N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

3D-SDF for HMDB0032383 (N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

PDB for HMDB0032383 (N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

3D PDB for HMDB0032383 (N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

SMILES for HMDB0032383 (N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

INCHI for HMDB0032383 (N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

Structure for HMDB0032383 (N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

3D Structure for HMDB0032383 (N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra