4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide

C21H29ClN2O2 — CID 109150231

IUPAC4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)C1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H29ClN2O2/c1-15-14-18(22)10-11-19(15)23-20(25)16-6-8-17(9-7-16)21(26)24-12-4-2-3-5-13-24/h10-11,14,16-17H,2-9,12-13H2,1H3,(H,23,25)
InChIKeyOCLFFRBQHFWXSN-UHFFFAOYSA-N
MW376.93 g/mol
LogP4.80
Rot. Bonds3

About 4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide

4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 109150231) has the molecular formula C21H29ClN2O2 and a molecular weight of 376.93 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide
PubChem CID109150231
Molecular FormulaC21H29ClN2O2
Molecular Weight376.93 g/mol
Exact Mass376.19
IUPAC Name4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)C1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H29ClN2O2/c1-15-14-18(22)10-11-19(15)23-20(25)16-6-8-17(9-7-16)21(26)24-12-4-2-3-5-13-24/h10-11,14,16-17H,2-9,12-13H2,1H3,(H,23,25)
InChIKeyOCLFFRBQHFWXSN-UHFFFAOYSA-N
XLogP4.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-chloro-2-methylphenyl)-4-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109150076
N-(5-chloro-2-methylphenyl)-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109145686
N-(4-chloro-2-methylphenyl)-4-(cyclopropanecarbonyl)piperazine-1-carboxamide
CID 47031993
N-(4-chloro-2-methylphenyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132288
1-acetyl-N-(4-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 47118469
N-(4-chloro-2-fluorophenyl)-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 26410092
N-(2,4-dichlorophenyl)-4-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109150113
(3R)-N-(4-chloro-2-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082776
N-(2,3-dimethylphenyl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146000
N-(2,5-dichlorophenyl)-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147476
N-(4-chloro-2-methylphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027098
N-(4-chloro-2-methylphenyl)-1-(3,4-dimethylbenzoyl)piperidine-4-carboxamide
CID 113007282

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide (CID 109150231) is 4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide is Cc1cc(Cl)ccc1NC(=O)C1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is OCLFFRBQHFWXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O2/c1-15-14-18(22)10-11-19(15)23-20(25)16-6-8-17(9-7-16)21(26)24-12-4-2-3-5-13-24/h10-11,14,16-17H,2-9,12-13H2,1H3,(H,23,25).
What are the key properties of 4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide?
4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 376.93 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-(4-chloro-2-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 109150231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).