3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide

C21H31N3O2 — CID 109052414

IUPAC3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
SMILESCN(C)CCCNC(=O)c1cccc(C(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C21H31N3O2/c1-24(2)15-7-13-22-20(25)18-10-6-11-19(16-18)21(26)23-14-12-17-8-4-3-5-9-17/h6,8,10-11,16H,3-5,7,9,12-15H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyKJPBSQREZCMBSL-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.99
Rot. Bonds9

About 3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide

3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide (PubChem CID 109052414) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
PubChem CID109052414
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
SMILESCN(C)CCCNC(=O)c1cccc(C(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C21H31N3O2/c1-24(2)15-7-13-22-20(25)18-10-6-11-19(16-18)21(26)23-14-12-17-8-4-3-5-9-17/h6,8,10-11,16H,3-5,7,9,12-15H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyKJPBSQREZCMBSL-UHFFFAOYSA-N
XLogP2.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 109052412
4-N-[2-(cyclohexen-1-yl)ethyl]-2-N-[3-(dimethylamino)propyl]pyridine-2,4-dicarboxamide
CID 109081949
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 109063514
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[4-(dimethylamino)phenyl]benzene-1,3-dicarboxamide
CID 109052475
4-[2-(cyclohexen-1-yl)ethylsulfamoyl]-N-[3-(dimethylamino)propyl]benzamide
CID 109059659
N-[2-(cyclohexen-1-yl)ethyl]-3-[methyl(methylsulfonyl)amino]benzamide
CID 47001011
6-[2-(cyclohexen-1-yl)ethylamino]-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109152689
3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111209113
N-[2-(cyclohexen-1-yl)ethyl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 31364918
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052430
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109052462
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 109052413

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide (CID 109052414) is 3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide is CN(C)CCCNC(=O)c1cccc(C(=O)NCCC2=CCCCC2)c1.
What is the InChIKey of 3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide?
The InChIKey is KJPBSQREZCMBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-24(2)15-7-13-22-20(25)18-10-6-11-19(16-18)21(26)23-14-12-17-8-4-3-5-9-17/h6,8,10-11,16H,3-5,7,9,12-15H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide?
3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide has a molecular weight of 357.50 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(cyclohexen-1-yl)ethyl]-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 109052414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).