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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:05 UTC

Update Date

2022-03-07 02:53:18 UTC

HMDB ID

HMDB0032305

Secondary Accession Numbers

HMDB32305

Metabolite Identification

Common Name

N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide

Description

N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide, also known as N-allyl-3,4-(methylenedioxy)-benzamide or N-(prop-2-en-1-yl)-1,3-benzodioxole-5-carboxamide, belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review a significant number of articles have been published on N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide.

Structure

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

HMDB0032305
     RDKit          3D
N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide
 40 41  0  0  0  0  0  0  0  0999 V2000
   -3.9044   -1.0038   -1.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.7529   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -1.7674   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.3630   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.3936    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    1.7979    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    2.5614    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -0.4915    0.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -0.0412   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    0.4965   -1.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -0.1652   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -0.7384    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -0.8514    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -0.3679    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    0.2145   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026    0.3131   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    0.5769   -1.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440    0.6230   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1615   -0.3554    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802   -1.2687   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    0.0883   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -1.3040   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -2.8107   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -1.3190    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -2.3211   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -2.3484    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    0.1313   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -0.1791    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    0.4571    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    2.3460    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    1.6816    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    3.1687    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    3.3027    2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    1.8919    3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -0.9349    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -1.1198    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -1.3043    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    0.7594   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    1.5994   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349    0.4048   -1.1848 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
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 16 11  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 12 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
M  END


  Mrv0541 02241221462D          

 19 20  0  0  0  0            999 V2000
    2.8579   -1.6500    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   -2.8875    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
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   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
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -5.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222   -6.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6018   -6.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032305

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(CCC)NC(=O)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO3/c1-3-5-12(6-4-2)16-15(17)11-7-8-13-14(9-11)19-10-18-13/h7-9,12H,3-6,10H2,1-2H3,(H,16,17)

> <INCHI_KEY>
YOBNUUGTIXQSPD-UHFFFAOYSA-N

> <FORMULA>
C15H21NO3

> <MOLECULAR_WEIGHT>
263.3321

> <EXACT_MASS>
263.152143543

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.868910184684115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(heptan-4-yl)-2H-1,3-benzodioxole-5-carboxamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.378360743

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.71842682159571

> <JCHEM_PKA_STRONGEST_BASIC>
-0.04268766906784416

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
73.21740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(heptan-4-yl)-2H-1,3-benzodioxole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032305
     RDKit          3D
N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide
 40 41  0  0  0  0  0  0  0  0999 V2000
   -3.9044   -1.0038   -1.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.7529   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -1.7674   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.3630   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.3936    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    1.7979    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    2.5614    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -0.4915    0.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -0.0412   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    0.4965   -1.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -0.1652   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -0.7384    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -0.8514    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -0.3679    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    0.2145   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026    0.3131   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    0.5769   -1.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440    0.6230   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1615   -0.3554    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802   -1.2687   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    0.0883   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -1.3040   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -2.8107   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -1.3190    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -2.3211   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -2.3484    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    0.1313   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -0.1791    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    0.4571    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    2.3460    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    1.6816    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    3.1687    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    3.3027    2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    1.8919    3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -0.9349    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -1.1198    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -1.3043    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    0.7594   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    1.5994   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349    0.4048   -1.1848 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
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 16 11  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 12 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.481 -10.270   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.855 -11.677   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.323 -11.516   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   11                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    HMDB0032305
HETATM    1  C1  UNL     1      -3.904  -1.004  -1.861  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.765  -1.753  -0.544  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.299  -1.767  -0.178  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.757  -0.363  -0.020  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.486   0.394   1.064  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.946   1.798   1.224  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.665   2.561   2.302  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.333  -0.492   0.280  1.00  0.00           N  
HETATM    9  C8  UNL     1       0.672  -0.041  -0.593  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.278   0.497  -1.681  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.084  -0.165  -0.303  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.542  -0.738   0.858  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.892  -0.851   1.124  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.768  -0.368   0.182  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.356   0.215  -0.996  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.003   0.313  -1.233  1.00  0.00           C  
HETATM   17  O2  UNL     1       5.496   0.577  -1.688  1.00  0.00           O  
HETATM   18  C15 UNL     1       6.544   0.623  -0.751  1.00  0.00           C  
HETATM   19  O3  UNL     1       6.161  -0.355   0.198  1.00  0.00           O  
HETATM   20  H1  UNL     1      -4.880  -1.269  -2.311  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.838   0.088  -1.624  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.113  -1.304  -2.551  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.046  -2.811  -0.763  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.398  -1.319   0.232  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.744  -2.321  -0.957  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.190  -2.348   0.780  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.891   0.131  -1.015  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.347  -0.179   2.003  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.542   0.457   0.764  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.956   2.346   0.282  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.875   1.682   1.552  1.00  0.00           H  
HETATM   32  H13 UNL     1      -3.502   3.169   1.868  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.006   3.303   2.820  1.00  0.00           H  
HETATM   34  H15 UNL     1      -3.037   1.892   3.120  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.095  -0.935   1.175  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.856  -1.120   1.602  1.00  0.00           H  
HETATM   37  H18 UNL     1       4.255  -1.304   2.041  1.00  0.00           H  
HETATM   38  H19 UNL     1       2.632   0.759  -2.138  1.00  0.00           H  
HETATM   39  H20 UNL     1       6.540   1.599  -0.204  1.00  0.00           H  
HETATM   40  H21 UNL     1       7.535   0.405  -1.185  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5    8   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7   32   33   34
CONECT    8    9   35
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   36
CONECT   13   14   14   37
CONECT   14   15   19
CONECT   15   16   16   17
CONECT   16   38
CONECT   17   18
CONECT   18   19   39   40
END

HMDB0032305
     RDKit          3D
N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide
 40 41  0  0  0  0  0  0  0  0999 V2000
   -3.9044   -1.0038   -1.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -1.7529   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995   -1.7674   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -0.3630   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.3936    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    1.7979    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6652    2.5614    2.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334   -0.4915    0.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -0.0412   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776    0.4965   -1.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843   -0.1652   -0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -0.7384    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -0.8514    1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -0.3679    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    0.2145   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026    0.3131   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    0.5769   -1.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440    0.6230   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1615   -0.3554    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802   -1.2687   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8376    0.0883   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -1.3040   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0461   -2.8107   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -1.3190    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -2.3211   -0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -2.3484    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907    0.1313   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -0.1791    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417    0.4571    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    2.3460    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    1.6816    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023    3.1687    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    3.3027    2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371    1.8919    3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -0.9349    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -1.1198    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554   -1.3043    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    0.7594   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    1.5994   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5349    0.4048   -1.1848 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
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 16 11  1  0
 19 14  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 12 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(Prop-2-en-1-yl)-1,3-benzodioxole-5-carboxamide	HMDB
N-Allyl-1,3-benzodioxole-5-carboxamide	HMDB
N-Allyl-3,4-(methylenedioxy)-benzamide	HMDB
N-Allyl-3,4-(methylenedioxy)benzamide	HMDB
N-(Heptan-4-yl)-2H-1,3-benzodioxole-5-carboximidate	HMDB

Chemical Formula

C₁₅H₂₁NO₃

Average Molecular Weight

263.3321

Monoisotopic Molecular Weight

263.152143543

IUPAC Name

N-(heptan-4-yl)-2H-1,3-benzodioxole-5-carboxamide

Traditional Name

N-(heptan-4-yl)-2H-1,3-benzodioxole-5-carboxamide

CAS Registry Number

745047-51-2

SMILES

CCCC(CCC)NC(=O)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C15H21NO3/c1-3-5-12(6-4-2)16-15(17)11-7-8-13-14(9-11)19-10-18-13/h7-9,12H,3-6,10H2,1-2H3,(H,16,17)

InChI Key

YOBNUUGTIXQSPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Benzenoid
Secondary carboxylic acid amide
Carboxamide group
Oxacycle
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0032305)

Membrane (HMDB: HMDB0032305)
Cell membrane (HMDB: HMDB0032305)

Source

Endogenous

Endogenous (HMDB: HMDB0032305)

Exogenous

Food

Food (HMDB: HMDB0032305)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	116.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	378.00 to 379.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	5.82 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.276 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	3.32	ALOGPS
logP	3.38	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	14.72	ChemAxon
pKa (Strongest Basic)	-0.043	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.56 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	73.22 m³·mol⁻¹	ChemAxon
Polarizability	29.87 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	162.04	31661259
DarkChem	[M-H]-	160.802	31661259
DeepCCS	[M+H]+	164.431	30932474
DeepCCS	[M-H]-	162.073	30932474
DeepCCS	[M-2H]-	194.958	30932474
DeepCCS	[M+Na]+	170.524	30932474
AllCCS	[M+H]+	163.6	32859911
AllCCS	[M+H-H2O]+	160.1	32859911
AllCCS	[M+NH4]+	166.8	32859911
AllCCS	[M+Na]+	167.7	32859911
AllCCS	[M-H]-	166.5	32859911
AllCCS	[M+Na-2H]-	166.7	32859911
AllCCS	[M+HCOO]-	167.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide	CCCC(CCC)NC(=O)C1=CC=C2OCOC2=C1	2912.9	Standard polar	33892256
N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide	CCCC(CCC)NC(=O)C1=CC=C2OCOC2=C1	2263.3	Standard non polar	33892256
N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide	CCCC(CCC)NC(=O)C1=CC=C2OCOC2=C1	2178.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide,1TMS,isomer #1	CCCC(CCC)N(C(=O)C1=CC=C2OCOC2=C1)[Si](C)(C)C	2075.2	Semi standard non polar	33892256
N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide,1TMS,isomer #1	CCCC(CCC)N(C(=O)C1=CC=C2OCOC2=C1)[Si](C)(C)C	2157.0	Standard non polar	33892256
N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide,1TBDMS,isomer #1	CCCC(CCC)N(C(=O)C1=CC=C2OCOC2=C1)[Si](C)(C)C(C)(C)C	2288.8	Semi standard non polar	33892256
N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide,1TBDMS,isomer #1	CCCC(CCC)N(C(=O)C1=CC=C2OCOC2=C1)[Si](C)(C)C(C)(C)C	2379.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-6940000000-4c5e5fba854de5dd818c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 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 - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 10V, Positive-QTOF	splash10-03di-0290000000-4bbd32ea3cf6839685c9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 20V, Positive-QTOF	splash10-03dj-6690000000-09188a9a230d04354589	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 40V, Positive-QTOF	splash10-006y-9400000000-cb2e7056fba1ca0a9302	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 10V, Negative-QTOF	splash10-03di-0190000000-603233881d4be9d4e75f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 20V, Negative-QTOF	splash10-03di-0490000000-f64655af46d49b2dd100	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 40V, Negative-QTOF	splash10-01vp-9600000000-f1002636141fa8791475	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 10V, Negative-QTOF	splash10-03di-0090000000-b9021f5353998a04f5a4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 20V, Negative-QTOF	splash10-03di-0090000000-6a8452df7c580f23a056	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 40V, Negative-QTOF	splash10-006x-9830000000-402ebb2fdbc9847c304a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 10V, Positive-QTOF	splash10-03di-0290000000-639f378c8798442546bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 20V, Positive-QTOF	splash10-03di-0690000000-d7be88aa632dec231dde	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 40V, Positive-QTOF	splash10-0002-2900000000-2506919175ee89b1fba9	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009549

KNApSAcK ID

Not Available

Chemspider ID

17207458

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22831877

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1590361

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide (HMDB0032305)

MOL for HMDB0032305 (N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide)

3D MOL for HMDB0032305 (N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide)

3D SDF for HMDB0032305 (N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide)

3D-SDF for HMDB0032305 (N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide)

PDB for HMDB0032305 (N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide)

3D PDB for HMDB0032305 (N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide)

SMILES for HMDB0032305 (N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide)

INCHI for HMDB0032305 (N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide)

Structure for HMDB0032305 (N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide)

3D Structure for HMDB0032305 (N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra