2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide

C18H21N3O2 — CID 168520690

IUPAC2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
SMILESN#CCC(=O)Nc1ccccc1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H21N3O2/c19-12-10-17(22)21-16-9-5-4-8-15(16)18(23)20-13-11-14-6-2-1-3-7-14/h4-6,8-9H,1-3,7,10-11,13H2,(H,20,23)(H,21,22)
InChIKeyIJJHQVKPMNBWMD-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.16
Rot. Bonds6

About 2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide

2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide (PubChem CID 168520690) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
PubChem CID168520690
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide
SMILESN#CCC(=O)Nc1ccccc1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H21N3O2/c19-12-10-17(22)21-16-9-5-4-8-15(16)18(23)20-13-11-14-6-2-1-3-7-14/h4-6,8-9H,1-3,7,10-11,13H2,(H,20,23)(H,21,22)
InChIKeyIJJHQVKPMNBWMD-UHFFFAOYSA-N
XLogP3.16
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-(methylamino)benzamide
CID 61377844
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835623
2-(2-cyanophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 1313353
methyl 2-[[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108943004
2-chloro-N-[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-4-nitrobenzamide
CID 29239537
5-N-(2-cyanophenyl)-3-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3,5-dicarboxamide
CID 109103382
2-bromo-3-cyano-N-[2-(cyclopenten-1-yl)ethyl]benzamide
CID 126454615
N-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-quinoline-3-carboxamide
CID 17492319
1-N-[2-(cyclohexen-1-yl)ethyl]-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109052462
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 2586495
2-bromo-N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide
CID 103751992
2-(2-cyanophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2706736

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The IUPAC name of 2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide (CID 168520690) is 2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The canonical SMILES for 2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide is N#CCC(=O)Nc1ccccc1C(=O)NCCC1=CCCCC1.
What is the InChIKey of 2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
The InChIKey is IJJHQVKPMNBWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c19-12-10-17(22)21-16-9-5-4-8-15(16)18(23)20-13-11-14-6-2-1-3-7-14/h4-6,8-9H,1-3,7,10-11,13H2,(H,20,23)(H,21,22).
What are the key properties of 2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide?
2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide has a molecular weight of 311.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanoacetyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]benzamide is sourced from PubChem (CID 168520690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).