Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:05:09 UTC

Update Date

2021-09-26 22:51:11 UTC

HMDB ID

HMDB0243863

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-Diethylcarbamyl-4-ethylpiperazine

Description

1-Diethylcarbamyl-4-ethylpiperazine, also known as 1-DECMP, belongs to the class of organic compounds known as piperazine carboxamides. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxamide group. Based on a literature review very few articles have been published on 1-Diethylcarbamyl-4-ethylpiperazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-diethylcarbamyl-4-ethylpiperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Diethylcarbamyl-4-ethylpiperazine 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

HMDB0243863
     RDKit          3D
1-Diethylcarbamyl-4-ethylpiperazine
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.2297    0.3612   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    0.5430    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -0.1126    0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    0.5107   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    1.1920   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    0.2536   -0.4096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    0.2013   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027    1.0332   -1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -0.6006   -0.5831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -1.6036    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -1.0261    1.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990   -0.4075   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752    0.6207   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -0.5918    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -0.0269    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978    1.3737   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -0.1618   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -0.2468    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    1.6183    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.1417    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -0.2529   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.2720   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    2.0931   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866    1.5075   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -2.2258    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -2.3731    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779   -1.2416    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.0794    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846   -1.4163    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -0.0661   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -1.3758   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085    0.8322   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510    0.2653    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    1.5791   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -1.5935    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.6012    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -0.5952    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.0409    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
M  END


  Mrv1652309102123052D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    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
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243863

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C(=O)N1CCN(CC)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N3O/c1-4-12-7-9-14(10-8-12)11(15)13(5-2)6-3/h4-10H2,1-3H3

> <INCHI_KEY>
XUNDQVLWZKKRHN-UHFFFAOYSA-N

> <FORMULA>
C11H23N3O

> <MOLECULAR_WEIGHT>
213.325

> <EXACT_MASS>
213.184112373

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.737562125720416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N,4-triethylpiperazine-1-carboxamide

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.4484138440000004

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.163481352137587

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <JCHEM_REFRACTIVITY>
63.0253

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N,4-triethylpiperazine-1-carboxamide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0243863
     RDKit          3D
1-Diethylcarbamyl-4-ethylpiperazine
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.2297    0.3612   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    0.5430    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -0.1126    0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    0.5107   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    1.1920   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    0.2536   -0.4096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    0.2013   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027    1.0332   -1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -0.6006   -0.5831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -1.6036    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -1.0261    1.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990   -0.4075   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752    0.6207   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -0.5918    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -0.0269    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978    1.3737   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -0.1618   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -0.2468    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    1.6183    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.1417    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -0.2529   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.2720   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    2.0931   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866    1.5075   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -2.2258    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -2.3731    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779   -1.2416    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.0794    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846   -1.4163    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -0.0661   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -1.3758   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085    0.8322   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510    0.2653    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    1.5791   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -1.5935    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.6012    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -0.5952    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.0409    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0243863
HETATM    1  C1  UNL     1       5.230   0.361  -0.244  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.020   0.543   0.616  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.840  -0.113   0.090  1.00  0.00           N  
HETATM    4  C3  UNL     1       2.367   0.511  -1.129  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.035   1.192  -0.935  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.033   0.254  -0.410  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.259   0.201  -0.932  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.503   1.033  -1.911  1.00  0.00           O  
HETATM    9  N3  UNL     1      -2.352  -0.601  -0.583  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.431  -1.604   0.448  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.912  -1.026   1.775  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.599  -0.407  -1.349  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.475   0.621  -0.710  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.480  -0.592   0.655  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.833  -0.027   1.126  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.698   1.374  -0.368  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.055  -0.162  -1.187  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.003  -0.247   0.311  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.748   1.618   0.753  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.206   0.142   1.632  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.207  -0.253  -1.932  1.00  0.00           H  
HETATM   22  H7  UNL     1       3.062   1.272  -1.533  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.136   2.093  -0.301  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.687   1.507  -1.954  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.528  -2.226   0.560  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.234  -2.373   0.195  1.00  0.00           H  
HETATM   27  H12 UNL     1      -3.978  -1.242   1.976  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.812   0.079   1.793  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.285  -1.416   2.602  1.00  0.00           H  
HETATM   30  H15 UNL     1      -3.368  -0.066  -2.378  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.123  -1.376  -1.351  1.00  0.00           H  
HETATM   32  H17 UNL     1      -5.308   0.832  -1.410  1.00  0.00           H  
HETATM   33  H18 UNL     1      -4.951   0.265   0.239  1.00  0.00           H  
HETATM   34  H19 UNL     1      -3.946   1.579  -0.525  1.00  0.00           H  
HETATM   35  H20 UNL     1       0.703  -1.593   0.224  1.00  0.00           H  
HETATM   36  H21 UNL     1      -0.130  -0.601   1.559  1.00  0.00           H  
HETATM   37  H22 UNL     1       2.185  -0.595   2.012  1.00  0.00           H  
HETATM   38  H23 UNL     1       1.667   1.041   1.350  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   15
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   14
CONECT    7    8    8    9
CONECT    9   10   12
CONECT   10   11   25   26
CONECT   11   27   28   29
CONECT   12   13   30   31
CONECT   13   32   33   34
CONECT   14   15   35   36
CONECT   15   37   38
END

HMDB0243863
     RDKit          3D
1-Diethylcarbamyl-4-ethylpiperazine
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.2297    0.3612   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    0.5430    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404   -0.1126    0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    0.5107   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348    1.1920   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    0.2536   -0.4096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    0.2013   -0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027    1.0332   -1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -0.6006   -0.5831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -1.6036    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -1.0261    1.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990   -0.4075   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752    0.6207   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805   -0.5918    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8330   -0.0269    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6978    1.3737   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -0.1618   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -0.2468    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    1.6183    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.1417    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -0.2529   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.2720   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363    2.0931   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866    1.5075   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -2.2258    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -2.3731    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9779   -1.2416    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.0794    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2846   -1.4163    2.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -0.0661   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228   -1.3758   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085    0.8322   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510    0.2653    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    1.5791   -0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -1.5935    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.6012    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -0.5952    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    1.0409    1.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-DECMP	HMDB

Chemical Formula

C₁₁H₂₃N₃O

Average Molecular Weight

213.325

Monoisotopic Molecular Weight

213.184112373

IUPAC Name

N,N,4-triethylpiperazine-1-carboxamide

Traditional Name

N,N,4-triethylpiperazine-1-carboxamide

CAS Registry Number

Not Available

SMILES

CCN(CC)C(=O)N1CCN(CC)CC1

InChI Identifier

InChI=1S/C11H23N3O/c1-4-12-7-9-14(10-8-12)11(15)13(5-2)6-3/h4-10H2,1-3H3

InChI Key

XUNDQVLWZKKRHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperazine carboxamides. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Piperazine carboxamides

Alternative Parents

Substituents

Piperazine-1-carboxamide
N-alkylpiperazine
Carbonic acid derivative
Tertiary amine
Tertiary aliphatic amine
Urea
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.14	ALOGPS
logP	0.45	ChemAxon
logS	-0.25	ALOGPS
pKa (Strongest Basic)	7.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.79 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	63.03 m³·mol⁻¹	ChemAxon
Polarizability	25.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	150.505	30932474
DeepCCS	[M-H]-	147.828	30932474
DeepCCS	[M-2H]-	183.392	30932474
DeepCCS	[M+Na]+	158.669	30932474
AllCCS	[M+H]+	149.4	32859911
AllCCS	[M+H-H2O]+	145.7	32859911
AllCCS	[M+NH4]+	152.8	32859911
AllCCS	[M+Na]+	153.8	32859911
AllCCS	[M-H]-	152.4	32859911
AllCCS	[M+Na-2H]-	153.6	32859911
AllCCS	[M+HCOO]-	154.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.1124 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	472.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	207.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	114.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	46.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	257.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	287.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	459.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	600.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	87.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1031.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	183.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	195.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	368.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	461.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	129.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Diethylcarbamyl-4-ethylpiperazine	CCN(CC)C(=O)N1CCN(CC)CC1	2647.3	Standard polar	33892256
1-Diethylcarbamyl-4-ethylpiperazine	CCN(CC)C(=O)N1CCN(CC)CC1	1685.4	Standard non polar	33892256
1-Diethylcarbamyl-4-ethylpiperazine	CCN(CC)C(=O)N1CCN(CC)CC1	1668.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Diethylcarbamyl-4-ethylpiperazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0233-8900000000-96a99197fb09c6c0b62d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Diethylcarbamyl-4-ethylpiperazine 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 - 1-Diethylcarbamyl-4-ethylpiperazine 10V, Positive-QTOF	splash10-03di-0690000000-e0599eef59b7023159ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Diethylcarbamyl-4-ethylpiperazine 20V, Positive-QTOF	splash10-0006-1910000000-b5931bf327ea4cf66b2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Diethylcarbamyl-4-ethylpiperazine 40V, Positive-QTOF	splash10-00di-9400000000-dfbadc3a9e92f7e43c17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Diethylcarbamyl-4-ethylpiperazine 10V, Negative-QTOF	splash10-03di-0490000000-64723c35ca5352d4fc7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Diethylcarbamyl-4-ethylpiperazine 20V, Negative-QTOF	splash10-03di-0910000000-632b3bb173bfdb66d124	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Diethylcarbamyl-4-ethylpiperazine 40V, Negative-QTOF	splash10-01p9-9400000000-c1db2dd8a5b1a7a91c22	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

112809

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127066

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 1-Diethylcarbamyl-4-ethylpiperazine (HMDB0243863)

MOL for HMDB0243863 (1-Diethylcarbamyl-4-ethylpiperazine)

3D MOL for HMDB0243863 (1-Diethylcarbamyl-4-ethylpiperazine)

3D SDF for HMDB0243863 (1-Diethylcarbamyl-4-ethylpiperazine)

3D-SDF for HMDB0243863 (1-Diethylcarbamyl-4-ethylpiperazine)

PDB for HMDB0243863 (1-Diethylcarbamyl-4-ethylpiperazine)

3D PDB for HMDB0243863 (1-Diethylcarbamyl-4-ethylpiperazine)

SMILES for HMDB0243863 (1-Diethylcarbamyl-4-ethylpiperazine)

INCHI for HMDB0243863 (1-Diethylcarbamyl-4-ethylpiperazine)

Structure for HMDB0243863 (1-Diethylcarbamyl-4-ethylpiperazine)

3D Structure for HMDB0243863 (1-Diethylcarbamyl-4-ethylpiperazine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra