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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:02:26 UTC

Update Date

2021-09-26 23:15:24 UTC

HMDB ID

HMDB0258468

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide

Description

N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzene-1-carboximidic acid belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. Based on a literature review very few articles have been published on N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzene-1-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1572004221605502D          

 31 34  0  0  0  0            999 V2000
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
   -0.7145   -1.2375    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
    1.4289    2.4750    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    0.7145    2.0625    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
    5.0013   -3.7125    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
    2.1434   -0.4125    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
    1.4289   -0.0000    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20  9  2  0  0  0  0
 21 15  1  0  0  0  0
 22 10  2  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 26 15  3  0  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  2  0  0  0  0
 29 24  1  4  0  0  0
 29 25  2  0  0  0  0
 30 25  1  0  0  0  0
 31  1  1  0  0  0  0
 31 19  1  0  0  0  0
M  END

HMDB0258468
     RDKit          3D
N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide
 51 54  0  0  0  0  0  0  0  0999 V2000
    6.7199    2.1318   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    0.7479   -0.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600   -0.0899   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106   -1.4434   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -2.3366   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -1.8838   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -2.8262   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -4.1959   -0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -2.6112   -0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -1.5356    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -1.1396    1.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -0.0981    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    0.2714    3.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    1.3333    3.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    2.0160    2.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    1.6374    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    0.5896    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    0.2105   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    0.8603   -1.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.4739   -1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    0.4162   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538    1.5040   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0835    1.5070    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3499    0.3875    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -0.7092    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -0.7101   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.8508   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.2870   -2.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -1.6292   -3.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.5332   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    0.3619   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9227    2.5218   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7177    2.5371   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513    2.5913   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045   -1.8141   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -3.4085   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -4.9308   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -0.2662    3.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    1.6061    4.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    2.8587    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    2.1946    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    1.7275   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -0.5339   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    1.1311   -2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627    2.3935   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080    2.3795    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1571    0.3650    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674   -1.5828    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -1.5927   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.1447   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    1.3988   -0.3097 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
  7  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  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
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  2  0
 27 28  1  0
 28 29  3  0
  6 30  1  0
 30 31  2  0
 31  3  1  0
 27 10  1  0
 17 12  1  0
 26 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  8 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 30 50  1  0
 31 51  1  0
M  END

  Mrv1572004221605502D          

 31 34  0  0  0  0            999 V2000
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
   -0.7145   -1.2375    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
    1.4289    2.4750    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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
    0.7145    2.0625    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
    5.0013   -3.7125    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
    2.1434   -0.4125    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
    1.4289   -0.0000    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20  9  2  0  0  0  0
 21 15  1  0  0  0  0
 22 10  2  0  0  0  0
 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 26 15  3  0  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  2  0  0  0  0
 29 24  1  4  0  0  0
 29 25  2  0  0  0  0
 30 25  1  0  0  0  0
 31  1  1  0  0  0  0
 31 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258468

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C(O)=NC1=NC2=CC=CC=C2C(NCC2=CC=CC=C2)=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H20N4O2/c1-31-19-13-11-18(12-14-19)25(30)29-24-21(15-26)23(20-9-5-6-10-22(20)28-24)27-16-17-7-3-2-4-8-17/h2-14H,16H2,1H3,(H2,27,28,29,30)

> <INCHI_KEY>
FFHQNQNMELQOEF-UHFFFAOYSA-N

> <FORMULA>
C25H20N4O2

> <MOLECULAR_WEIGHT>
408.461

> <EXACT_MASS>
408.1586259

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
45.0889874050049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzene-1-carboximidic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
5.440375644666667

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.308807060273124

> <JCHEM_PKA_STRONGEST_BASIC>
0.6841836757355989

> <JCHEM_POLAR_SURFACE_AREA>
90.53

> <JCHEM_REFRACTIVITY>
123.5726

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258468
     RDKit          3D
N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide
 51 54  0  0  0  0  0  0  0  0999 V2000
    6.7199    2.1318   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    0.7479   -0.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600   -0.0899   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106   -1.4434   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -2.3366   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -1.8838   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -2.8262   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -4.1959   -0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -2.6112   -0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -1.5356    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -1.1396    1.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -0.0981    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    0.2714    3.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    1.3333    3.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    2.0160    2.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    1.6374    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    0.5896    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    0.2105   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    0.8603   -1.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.4739   -1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    0.4162   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538    1.5040   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0835    1.5070    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3499    0.3875    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -0.7092    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -0.7101   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.8508   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.2870   -2.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -1.6292   -3.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.5332   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    0.3619   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9227    2.5218   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7177    2.5371   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513    2.5913   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045   -1.8141   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -3.4085   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -4.9308   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -0.2662    3.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    1.6061    4.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    2.8587    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    2.1946    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    1.7275   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -0.5339   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    1.1311   -2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627    2.3935   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080    2.3795    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1571    0.3650    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674   -1.5828    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -1.5927   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.1447   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    1.3988   -0.3097 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
  7  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  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
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  2  0
 27 28  1  0
 28 29  3  0
  6 30  1  0
 30 31  2  0
 31  3  1  0
 27 10  1  0
 17 12  1  0
 26 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  8 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 30 50  1  0
 31 51  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -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       1.334   3.850   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       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.668   0.770   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    3   17                                                       
CONECT    8    4   17                                                       
CONECT    9    5   20                                                       
CONECT   10    6   22                                                       
CONECT   11   13   18                                                       
CONECT   12   14   18                                                       
CONECT   13   11   19                                                       
CONECT   14   12   19                                                       
CONECT   15   21   26                                                       
CONECT   16   17   27                                                       
CONECT   17    7    8   16                                                  
CONECT   18   11   12   25                                                  
CONECT   19   13   14   31                                                  
CONECT   20    9   22   23                                                  
CONECT   21   15   23   24                                                  
CONECT   22   10   20   28                                                  
CONECT   23   20   21   27                                                  
CONECT   24   21   28   29                                                  
CONECT   25   18   29   30                                                  
CONECT   26   15                                                            
CONECT   27   16   23                                                       
CONECT   28   22   24                                                       
CONECT   29   24   25                                                       
CONECT   30   25                                                            
CONECT   31    1   19                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0258468
HETATM    1  C1  UNL     1       6.720   2.132  -0.796  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.733   0.748  -0.961  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.660  -0.090  -0.812  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.811  -1.443  -1.004  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.776  -2.337  -0.871  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.490  -1.884  -0.522  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.402  -2.826  -0.382  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.728  -4.196  -0.617  1.00  0.00           O  
HETATM    9  N1  UNL     1       1.223  -2.611  -0.086  1.00  0.00           N  
HETATM   10  C7  UNL     1       0.415  -1.536   0.225  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.323  -1.140   1.512  1.00  0.00           N  
HETATM   12  C8  UNL     1      -0.462  -0.098   1.871  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.521   0.271   3.186  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.313   1.333   3.560  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.037   2.016   2.631  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.973   1.637   1.305  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.200   0.590   0.893  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.129   0.211  -0.426  1.00  0.00           C  
HETATM   19  N3  UNL     1      -1.865   0.860  -1.421  1.00  0.00           N  
HETATM   20  C15 UNL     1      -3.148   0.474  -1.910  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.232   0.416  -0.931  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.054   1.504  -0.721  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.084   1.507   0.182  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.350   0.388   0.943  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.539  -0.709   0.747  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.502  -0.710  -0.163  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.321  -0.851  -0.752  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.206  -1.287  -2.096  1.00  0.00           C  
HETATM   29  N4  UNL     1      -0.128  -1.629  -3.192  1.00  0.00           N  
HETATM   30  C24 UNL     1       3.335  -0.533  -0.329  1.00  0.00           C  
HETATM   31  C25 UNL     1       4.407   0.362  -0.471  1.00  0.00           C  
HETATM   32  H1  UNL     1       5.923   2.522  -0.153  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.718   2.537  -0.481  1.00  0.00           H  
HETATM   34  H3  UNL     1       6.551   2.591  -1.814  1.00  0.00           H  
HETATM   35  H4  UNL     1       6.804  -1.814  -1.276  1.00  0.00           H  
HETATM   36  H5  UNL     1       4.919  -3.408  -1.028  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.283  -4.931  -0.115  1.00  0.00           H  
HETATM   38  H7  UNL     1       0.054  -0.266   3.941  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.338   1.606   4.628  1.00  0.00           H  
HETATM   40  H9  UNL     1      -2.668   2.859   2.913  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.552   2.195   0.557  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.415   1.727  -1.850  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.998  -0.534  -2.406  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.432   1.131  -2.778  1.00  0.00           H  
HETATM   45  H14 UNL     1      -4.863   2.393  -1.307  1.00  0.00           H  
HETATM   46  H15 UNL     1      -6.708   2.379   0.320  1.00  0.00           H  
HETATM   47  H16 UNL     1      -7.157   0.365   1.662  1.00  0.00           H  
HETATM   48  H17 UNL     1      -5.767  -1.583   1.359  1.00  0.00           H  
HETATM   49  H18 UNL     1      -3.902  -1.593  -0.275  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.359  -0.145  -0.060  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.229   1.399  -0.310  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   31
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   30
CONECT    7    8    9    9
CONECT    8   37
CONECT    9   10
CONECT   10   11   11   27
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14   38
CONECT   14   15   15   39
CONECT   15   16   40
CONECT   16   17   17   41
CONECT   17   18
CONECT   18   19   27   27
CONECT   19   20   42
CONECT   20   21   43   44
CONECT   21   22   22   26
CONECT   22   23   45
CONECT   23   24   24   46
CONECT   24   25   47
CONECT   25   26   26   48
CONECT   26   49
CONECT   27   28
CONECT   28   29   29   29
CONECT   30   31   31   50
CONECT   31   51
END

HMDB0258468
     RDKit          3D
N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide
 51 54  0  0  0  0  0  0  0  0999 V2000
    6.7199    2.1318   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328    0.7479   -0.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600   -0.0899   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106   -1.4434   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -2.3366   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902   -1.8838   -0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -2.8262   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -4.1959   -0.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -2.6112   -0.0858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150   -1.5356    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -1.1396    1.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -0.0981    1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    0.2714    3.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3128    1.3333    3.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    2.0160    2.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    1.6374    1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002    0.5896    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    0.2105   -0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    0.8603   -1.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    0.4739   -1.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    0.4162   -0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0538    1.5040   -0.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0835    1.5070    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3499    0.3875    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387   -0.7092    0.7467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -0.7101   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -0.8508   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.2870   -2.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -1.6292   -3.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.5332   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074    0.3619   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9227    2.5218   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7177    2.5371   -0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5513    2.5913   -1.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045   -1.8141   -1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -3.4085   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835   -4.9308   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -0.2662    3.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    1.6061    4.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    2.8587    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5524    2.1946    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    1.7275   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -0.5339   -2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    1.1311   -2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627    2.3935   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7080    2.3795    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1571    0.3650    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674   -1.5828    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -1.5927   -0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590   -0.1447   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    1.3988   -0.3097 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
  7  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  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
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 18 27  2  0
 27 28  1  0
 28 29  3  0
  6 30  1  0
 30 31  2  0
 31  3  1  0
 27 10  1  0
 17 12  1  0
 26 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  8 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 30 50  1  0
 31 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzene-1-carboximidate	Generator
4-Methoxy-N-(4-benzylamino-3-cyanoquinolin-2-yl)benzamide	MeSH

Chemical Formula

C₂₅H₂₀N₄O₂

Average Molecular Weight

408.461

Monoisotopic Molecular Weight

408.1586259

IUPAC Name

N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzene-1-carboximidic acid

Traditional Name

N-[4-(benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C(O)=NC1=NC2=CC=CC=C2C(NCC2=CC=CC=C2)=C1C#N

InChI Identifier

InChI=1S/C25H20N4O2/c1-31-19-13-11-18(12-14-19)25(30)29-24-21(15-26)23(20-9-5-6-10-22(20)28-24)27-16-17-7-3-2-4-8-17/h2-14H,16H2,1H3,(H2,27,28,29,30)

InChI Key

FFHQNQNMELQOEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

4-aminoquinolines

Alternative Parents

Substituents

4-aminoquinoline
Benzamide
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Benzylamine
Phenol ether
Phenylmethylamine
Methoxybenzene
Aralkylamine
Secondary aliphatic/aromatic amine
Alkyl aryl ether
Aminopyridine
Imidolactam
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carbonitrile
Ether
Carboxylic acid derivative
Nitrile
Azacycle
Secondary amine
Organopnictogen compound
Amine
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	4.53	ALOGPS
logP	5.44	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	5.31	ChemAxon
pKa (Strongest Basic)	0.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	90.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.57 m³·mol⁻¹	ChemAxon
Polarizability	45.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.037	30932474
DeepCCS	[M-H]-	185.679	30932474
DeepCCS	[M-2H]-	219.392	30932474
DeepCCS	[M+Na]+	194.577	30932474
AllCCS	[M+H]+	200.8	32859911
AllCCS	[M+H-H2O]+	198.3	32859911
AllCCS	[M+NH4]+	203.2	32859911
AllCCS	[M+Na]+	203.9	32859911
AllCCS	[M-H]-	197.2	32859911
AllCCS	[M+Na-2H]-	196.7	32859911
AllCCS	[M+HCOO]-	196.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide	COC1=CC=C(C=C1)C(O)=NC1=NC2=CC=CC=C2C(NCC2=CC=CC=C2)=C1C#N	4949.6	Standard polar	33892256
N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide	COC1=CC=C(C=C1)C(O)=NC1=NC2=CC=CC=C2C(NCC2=CC=CC=C2)=C1C#N	3778.5	Standard non polar	33892256
N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide	COC1=CC=C(C=C1)C(O)=NC1=NC2=CC=CC=C2C(NCC2=CC=CC=C2)=C1C#N	3903.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide,2TMS,isomer #1	COC1=CC=C(C(=NC2=NC3=CC=CC=C3C(N(CC3=CC=CC=C3)[Si](C)(C)C)=C2C#N)O[Si](C)(C)C)C=C1	3753.5	Semi standard non polar	33892256
N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide,2TMS,isomer #1	COC1=CC=C(C(=NC2=NC3=CC=CC=C3C(N(CC3=CC=CC=C3)[Si](C)(C)C)=C2C#N)O[Si](C)(C)C)C=C1	3075.5	Standard non polar	33892256
N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide,2TMS,isomer #1	COC1=CC=C(C(=NC2=NC3=CC=CC=C3C(N(CC3=CC=CC=C3)[Si](C)(C)C)=C2C#N)O[Si](C)(C)C)C=C1	4686.1	Standard polar	33892256
N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide,2TBDMS,isomer #1	COC1=CC=C(C(=NC2=NC3=CC=CC=C3C(N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C2C#N)O[Si](C)(C)C(C)(C)C)C=C1	4133.4	Semi standard non polar	33892256
N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide,2TBDMS,isomer #1	COC1=CC=C(C(=NC2=NC3=CC=CC=C3C(N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C2C#N)O[Si](C)(C)C(C)(C)C)C=C1	3410.0	Standard non polar	33892256
N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide,2TBDMS,isomer #1	COC1=CC=C(C(=NC2=NC3=CC=CC=C3C(N(CC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)=C2C#N)O[Si](C)(C)C(C)(C)C)C=C1	4761.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-5966000000-7a828a1540e1232e55b1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 60V, Positive-QTOF	splash10-0aor-2592000000-f43c13f2aaccf59424f1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 90V, Positive-QTOF	splash10-002n-9400000000-c6802ff49dbe8108946e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 75V, Positive-QTOF	splash10-000i-6900000000-6af8f663ead0ae3b9535	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 30V, Negative-QTOF	splash10-0a4i-0025900000-9f90d60ab61e94cd27cb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 15V, Negative-QTOF	splash10-0a4i-0000900000-5ed16c5fc97d493151de	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 75V, Positive-QTOF	splash10-000i-6900000000-59041db1a1d6cbc62b19	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 90V, Positive-QTOF	splash10-002n-9400000000-fb956cb7690a3865ae2d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 30V, Positive-QTOF	splash10-000i-0900200000-0400a7964686bc667ebe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 15V, Positive-QTOF	splash10-0a4i-0000900000-1152cf203d77b5a05460	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 45V, Positive-QTOF	splash10-000i-0900000000-d82978ec007893289264	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 60V, Positive-QTOF	splash10-000i-1900000000-c5960f3a65533e723dc1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 45V, Negative-QTOF	splash10-01b9-2295000000-676ae22b6212eedacb86	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 60V, Negative-QTOF	splash10-0aor-2592000000-b44eb950a9da247b13ee	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 45V, Positive-QTOF	splash10-01b9-2295000000-20a8188dcdc168f67e56	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 90V, Positive-QTOF	splash10-067i-4950000000-f9e247896ef7038300de	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 75V, Negative-QTOF	splash10-0api-3890000000-6e4c52bd16cde8d6501d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 90V, Negative-QTOF	splash10-067i-4950000000-e9683acb881e895a61b4	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 10V, Positive-QTOF	splash10-0abc-7095800000-1e77eb57148f7e45b05e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 20V, Positive-QTOF	splash10-0006-9133000000-bb99147fdf62d75eaa11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 40V, Positive-QTOF	splash10-0006-9010000000-1e451841e837b2b462e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 10V, Negative-QTOF	splash10-0a4i-0203900000-2a96d559478fe14b1268	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 20V, Negative-QTOF	splash10-0a4i-3529800000-0f4e3dbd0c3feb1b578e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide 40V, Negative-QTOF	splash10-0a6r-9752000000-7eba40f874f114b3450d	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8376996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide (HMDB0258468)

MOL for HMDB0258468 (N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide)

3D MOL for HMDB0258468 (N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide)

3D SDF for HMDB0258468 (N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide)

3D-SDF for HMDB0258468 (N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide)

PDB for HMDB0258468 (N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide)

3D PDB for HMDB0258468 (N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide)

SMILES for HMDB0258468 (N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide)

INCHI for HMDB0258468 (N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide)

Structure for HMDB0258468 (N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide)

3D Structure for HMDB0258468 (N-[4-(Benzylamino)-3-cyanoquinolin-2-yl]-4-methoxybenzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra