3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide

C16H19ClN2O — CID 81001939

IUPAC3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NC(C#N)C2CCCCC2)c1
InChIInChI=1S/C16H19ClN2O/c1-11-7-13(9-14(17)8-11)16(20)19-15(10-18)12-5-3-2-4-6-12/h7-9,12,15H,2-6H2,1H3,(H,19,20)
InChIKeyLFJPFLOFRYPUAV-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.85
Rot. Bonds3

About 3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide

3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide (PubChem CID 81001939) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide
PubChem CID81001939
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide
SMILESCc1cc(Cl)cc(C(=O)NC(C#N)C2CCCCC2)c1
InChIInChI=1S/C16H19ClN2O/c1-11-7-13(9-14(17)8-11)16(20)19-15(10-18)12-5-3-2-4-6-12/h7-9,12,15H,2-6H2,1H3,(H,19,20)
InChIKeyLFJPFLOFRYPUAV-UHFFFAOYSA-N
XLogP3.85
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[cyano(cyclohexyl)methyl]benzamide
CID 61119808
3-chloro-N-(1-cyanoethyl)-5-methylbenzamide
CID 81007451
3-chloro-N-cyclopentyl-5-methylbenzamide
CID 80948177
1-[cyano(cyclohexyl)methyl]-3-(3,5-dichlorophenyl)urea
CID 107653440
4-chloro-N-[cyano(cyclohexyl)methyl]-2-fluorobenzamide
CID 61123792
4-chloro-N-[cyano(cyclopropyl)methyl]-3-methylbenzamide
CID 112699237
3-chloro-5-methyl-N-(1-piperidin-3-ylethyl)benzamide
CID 81322966
N-[cyano(cyclohexyl)methyl]pyridazine-4-carboxamide
CID 112702176
3-chloro-N-[2-(cycloheptylamino)ethyl]-5-methylbenzamide
CID 115306479
2-cyclohexyl-2-[(3,5-dichlorobenzoyl)amino]acetic acid
CID 61014510
(3-chloro-5-methylphenyl)-cyclobutylmethanone
CID 115811495
3-chloro-N-(2-cyanocyclopentyl)-5-methylbenzamide
CID 81002663

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide?
The IUPAC name of 3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide (CID 81001939) is 3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide?
The canonical SMILES for 3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide is Cc1cc(Cl)cc(C(=O)NC(C#N)C2CCCCC2)c1.
What is the InChIKey of 3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide?
The InChIKey is LFJPFLOFRYPUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-11-7-13(9-14(17)8-11)16(20)19-15(10-18)12-5-3-2-4-6-12/h7-9,12,15H,2-6H2,1H3,(H,19,20).
What are the key properties of 3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide?
3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide has a molecular weight of 290.79 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[cyano(cyclohexyl)methyl]-5-methylbenzamide is sourced from PubChem (CID 81001939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).