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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:01:19 UTC

Update Date

2021-09-26 23:01:15 UTC

HMDB ID

HMDB0250048

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide

Description

4-{[2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl}-N,N-diethylbenzamide belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 4-{[2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl}-N,N-diethylbenzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[(s)-((2r,5s)-4-allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-n,n-diethyl-benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide 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


  Mrv1533004241523532D          

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 25 33  1  0  0  0  0
M  END

HMDB0258352
     RDKit          3D
4-(alpha-(4-Allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl)-N,N-diethylben...
 72 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241523532D          

 33 35  0  0  0  0            999 V2000
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 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250048

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C(=O)C1=CC=C(C=C1)C(N1CC(C)N(CC=C)CC1C)C1=CC(OC)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3

> <INCHI_KEY>
KQWVAUSXZDRQPZ-UHFFFAOYSA-N

> <FORMULA>
C28H39N3O2

> <MOLECULAR_WEIGHT>
449.639

> <EXACT_MASS>
449.304227508

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.75677457427728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl}-N,N-diethylbenzamide

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
4.964339291333333

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.253155643975058

> <JCHEM_POLAR_SURFACE_AREA>
36.02

> <JCHEM_REFRACTIVITY>
137.7661

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl}-N,N-diethylbenzamide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0258352
     RDKit          3D
4-(alpha-(4-Allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl)-N,N-diethylben...
 72 74  0  0  0  0  0  0  0  0999 V2000
   -5.5015   -3.3182    2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812   -3.3277    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325   -2.1513    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980   -1.7548   -0.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -1.2209    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -1.1072    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.4821   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.1188   -0.6909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991    0.9668   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    0.6095   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    1.3324    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831    1.0785    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.0687    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.1247    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    0.7387    1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6731   -1.0735   -0.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611   -0.9204    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717   -1.7152    1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872   -2.1965   -0.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6847   -1.8630   -2.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345   -0.6313   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -0.3728   -1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1278    2.1012    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    1.9726    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    3.1165    2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    4.3812    1.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153    4.5221    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    5.7892   -0.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    6.9733    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    3.3749   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -0.0592   -1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118   -0.7100   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402   -1.3093   -2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699   -2.4125    2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4134   -4.1396    2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6156   -4.2201    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8159   -2.4606   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283   -1.3526    0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1890   -1.8495    1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756   -0.1956    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -0.9823    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -2.7430   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -2.4386   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -3.2691    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    1.3525   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    2.1371    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    1.6560    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185   -1.3304   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    0.1557    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6374   -1.0449    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -2.0753    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574   -2.5821    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -2.9557   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202   -2.8383   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747   -2.8189   -2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -1.5396   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808   -1.1347   -2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -1.4051   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.9628   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    0.9972    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    3.0175    3.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    5.2737    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    7.2245    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    6.9531    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546    7.7921    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    3.5337   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -0.4741   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428    1.0149   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    0.0338   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -2.4304   -2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -1.0658   -3.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -0.9890   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
  9 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
  8 31  1  0
 31 32  1  0
 32 33  1  0
 32  4  1  0
 22 10  1  0
 30 23  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 11 46  1  0
 12 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 33 71  1  0
 33 72  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -0.000  -9.240   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   23                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   17   22                                                       
CONECT   22   21                                                            
CONECT   23   14   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   25                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0258352
HETATM    1  C1  UNL     1      -5.502  -3.318   2.275  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.081  -3.328   1.021  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.233  -2.151   0.128  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.898  -1.755  -0.286  1.00  0.00           N  
HETATM    5  C4  UNL     1      -3.141  -1.221   0.845  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.713  -1.107   0.289  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.510  -2.482  -0.398  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.685  -0.119  -0.691  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.799   0.967  -0.633  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.630   0.609  -0.431  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.352   1.332   0.494  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.683   1.079   0.743  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.381   0.069   0.071  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.776  -0.125   0.368  1.00  0.00           C  
HETATM   15  O1  UNL     1       5.275   0.739   1.204  1.00  0.00           O  
HETATM   16  N3  UNL     1       5.673  -1.074  -0.086  1.00  0.00           N  
HETATM   17  C13 UNL     1       7.061  -0.920   0.442  1.00  0.00           C  
HETATM   18  C14 UNL     1       7.172  -1.715   1.710  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.487  -2.197  -0.956  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.685  -1.863  -2.429  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.635  -0.631  -0.842  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.281  -0.373  -1.096  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.128   2.101   0.245  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.584   1.973   1.525  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.852   3.117   2.259  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.678   4.381   1.754  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.215   4.522   0.456  1.00  0.00           C  
HETATM   28  O2  UNL     1      -1.032   5.789  -0.073  1.00  0.00           O  
HETATM   29  C24 UNL     1      -1.285   6.973   0.618  1.00  0.00           C  
HETATM   30  C25 UNL     1      -0.953   3.375  -0.264  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.723  -0.059  -1.634  1.00  0.00           C  
HETATM   32  C27 UNL     1      -4.012  -0.710  -1.271  1.00  0.00           C  
HETATM   33  C28 UNL     1      -4.640  -1.309  -2.510  1.00  0.00           C  
HETATM   34  H1  UNL     1      -5.970  -2.412   2.645  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.413  -4.140   2.951  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.616  -4.220   0.639  1.00  0.00           H  
HETATM   37  H4  UNL     1      -5.816  -2.461  -0.751  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.728  -1.353   0.715  1.00  0.00           H  
HETATM   39  H6  UNL     1      -3.189  -1.849   1.734  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.576  -0.196   1.012  1.00  0.00           H  
HETATM   41  H8  UNL     1      -0.956  -0.982   1.057  1.00  0.00           H  
HETATM   42  H9  UNL     1      -0.450  -2.743  -0.455  1.00  0.00           H  
HETATM   43  H10 UNL     1      -1.914  -2.439  -1.428  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.068  -3.269   0.135  1.00  0.00           H  
HETATM   45  H12 UNL     1      -0.780   1.352  -1.735  1.00  0.00           H  
HETATM   46  H13 UNL     1       0.901   2.137   1.068  1.00  0.00           H  
HETATM   47  H14 UNL     1       3.230   1.656   1.473  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.719  -1.330  -0.339  1.00  0.00           H  
HETATM   49  H16 UNL     1       7.289   0.156   0.585  1.00  0.00           H  
HETATM   50  H17 UNL     1       7.637  -1.045   2.473  1.00  0.00           H  
HETATM   51  H18 UNL     1       6.178  -2.075   2.064  1.00  0.00           H  
HETATM   52  H19 UNL     1       7.857  -2.582   1.583  1.00  0.00           H  
HETATM   53  H20 UNL     1       6.355  -2.956  -0.782  1.00  0.00           H  
HETATM   54  H21 UNL     1       4.620  -2.838  -0.753  1.00  0.00           H  
HETATM   55  H22 UNL     1       5.575  -2.819  -2.983  1.00  0.00           H  
HETATM   56  H23 UNL     1       6.743  -1.540  -2.530  1.00  0.00           H  
HETATM   57  H24 UNL     1       4.981  -1.135  -2.824  1.00  0.00           H  
HETATM   58  H25 UNL     1       3.095  -1.405  -1.400  1.00  0.00           H  
HETATM   59  H26 UNL     1       0.754  -0.963  -1.828  1.00  0.00           H  
HETATM   60  H27 UNL     1      -1.746   0.997   1.997  1.00  0.00           H  
HETATM   61  H28 UNL     1      -2.215   3.017   3.276  1.00  0.00           H  
HETATM   62  H29 UNL     1      -1.899   5.274   2.362  1.00  0.00           H  
HETATM   63  H30 UNL     1      -2.358   7.224   0.589  1.00  0.00           H  
HETATM   64  H31 UNL     1      -0.966   6.953   1.682  1.00  0.00           H  
HETATM   65  H32 UNL     1      -0.755   7.792   0.057  1.00  0.00           H  
HETATM   66  H33 UNL     1      -0.588   3.534  -1.290  1.00  0.00           H  
HETATM   67  H34 UNL     1      -2.330  -0.474  -2.611  1.00  0.00           H  
HETATM   68  H35 UNL     1      -2.943   1.015  -1.870  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.741   0.034  -0.872  1.00  0.00           H  
HETATM   70  H37 UNL     1      -4.631  -2.430  -2.450  1.00  0.00           H  
HETATM   71  H38 UNL     1      -4.023  -1.066  -3.400  1.00  0.00           H  
HETATM   72  H39 UNL     1      -5.693  -0.989  -2.641  1.00  0.00           H  
CONECT    1    2    2   34   35
CONECT    2    3   36
CONECT    3    4   37   38
CONECT    4    5   32
CONECT    5    6   39   40
CONECT    6    7    8   41
CONECT    7   42   43   44
CONECT    8    9   31
CONECT    9   10   23   45
CONECT   10   11   11   22
CONECT   11   12   46
CONECT   12   13   13   47
CONECT   13   14   21
CONECT   14   15   15   16
CONECT   16   17   19
CONECT   17   18   48   49
CONECT   18   50   51   52
CONECT   19   20   53   54
CONECT   20   55   56   57
CONECT   21   22   22   58
CONECT   22   59
CONECT   23   24   24   30
CONECT   24   25   60
CONECT   25   26   26   61
CONECT   26   27   62
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   63   64   65
CONECT   30   66
CONECT   31   32   67   68
CONECT   32   33   69
CONECT   33   70   71   72
END

HMDB0258352
     RDKit          3D
4-(alpha-(4-Allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl)-N,N-diethylben...
 72 74  0  0  0  0  0  0  0  0999 V2000
   -5.5015   -3.3182    2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0812   -3.3277    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325   -2.1513    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980   -1.7548   -0.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -1.2209    0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7129   -1.1072    0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.4821   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3522    1.3324    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6831    1.0785    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6402   -1.3093   -2.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6156   -4.2201    0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8159   -2.4606   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5756   -0.1956    1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -0.9823    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4497   -2.7430   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9142   -2.4386   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -3.2691    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    1.3525   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012    2.1371    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296    1.6560    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7185   -1.3304   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    0.1557    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6374   -1.0449    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -2.0753    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574   -2.5821    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -2.9557   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6202   -2.8383   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747   -2.8189   -2.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -1.5396   -2.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808   -1.1347   -2.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -1.4051   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -0.9628   -1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    0.9972    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    3.0175    3.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    5.2737    2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    7.2245    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    6.9531    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546    7.7921    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    3.5337   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -0.4741   -2.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428    1.0149   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    0.0338   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306   -2.4304   -2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -1.0658   -3.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -0.9890   -2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
SNC 80	MeSH
SNC-80	MeSH
4-(alpha-(4-Allyl-2,5-dimethyl-1-piperazinyl)-3-methoxybenzyl)-N,N-diethylbenzamide	MeSH

Chemical Formula

C₂₈H₃₉N₃O₂

Average Molecular Weight

449.639

Monoisotopic Molecular Weight

449.304227508

IUPAC Name

4-{[2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl}-N,N-diethylbenzamide

Traditional Name

4-{[2,5-dimethyl-4-(prop-2-en-1-yl)piperazin-1-yl](3-methoxyphenyl)methyl}-N,N-diethylbenzamide

CAS Registry Number

Not Available

SMILES

CCN(CC)C(=O)C1=CC=C(C=C1)C(N1CC(C)N(CC=C)CC1C)C1=CC(OC)=CC=C1

InChI Identifier

InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3

InChI Key

KQWVAUSXZDRQPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Benzamide
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
Aralkylamine
N-alkylpiperazine
Alkyl aryl ether
Piperazine
1,4-diazinane
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxamide group
Organoheterocyclic compound
Azacycle
Ether
Carboxylic acid derivative
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	4.86	ALOGPS
logP	4.96	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	8.25	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.02 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	137.77 m³·mol⁻¹	ChemAxon
Polarizability	52.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	209.201	30932474
DeepCCS	[M-H]-	206.843	30932474
DeepCCS	[M-2H]-	240.11	30932474
DeepCCS	[M+Na]+	215.338	30932474
AllCCS	[M+H]+	213.5	32859911
AllCCS	[M+H-H2O]+	211.3	32859911
AllCCS	[M+NH4]+	215.5	32859911
AllCCS	[M+Na]+	216.1	32859911
AllCCS	[M-H]-	215.3	32859911
AllCCS	[M+Na-2H]-	216.6	32859911
AllCCS	[M+HCOO]-	218.2	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-4196700000-21aabcd18851aeddf7ca	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide 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 - 4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide 10V, Positive-QTOF	splash10-0udi-0000900000-326468299f0661055ced	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide 20V, Positive-QTOF	splash10-0udi-0013900000-d3628dfbdb1c3611d0b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide 40V, Positive-QTOF	splash10-0a6r-3649400000-c23c9dda95119e7fdb2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide 10V, Negative-QTOF	splash10-0002-0000900000-1f61b47ec42791ddd213	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide 20V, Negative-QTOF	splash10-0002-0204900000-6355cea96ca074849fab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide 40V, Negative-QTOF	splash10-052b-4705900000-1a16edaaf852f49577c4	2021-10-12	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

2761491

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3522273

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 4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide (HMDB0250048)

MOL for HMDB0250048 (4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide)

3D MOL for HMDB0250048 (4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide)

3D SDF for HMDB0250048 (4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide)

3D-SDF for HMDB0250048 (4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide)

PDB for HMDB0250048 (4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide)

3D PDB for HMDB0250048 (4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide)

SMILES for HMDB0250048 (4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide)

INCHI for HMDB0250048 (4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide)

Structure for HMDB0250048 (4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide)

3D Structure for HMDB0250048 (4-[(S)-((2R,5S)-4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-methoxy-phenyl)-methyl]-N,N-diethyl-benzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra