cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone

C20H29NO2 — CID 121146925

IUPACcyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc(C2CCCCN(C(=O)C3CCCCC3)C2)cc1
InChIInChI=1S/C20H29NO2/c1-23-19-12-10-16(11-13-19)18-9-5-6-14-21(15-18)20(22)17-7-3-2-4-8-17/h10-13,17-18H,2-9,14-15H2,1H3
InChIKeyDWCPMJGBEQMEKI-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.37
Rot. Bonds3

About cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone

cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone (PubChem CID 121146925) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
PubChem CID121146925
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Namecyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc(C2CCCCN(C(=O)C3CCCCC3)C2)cc1
InChIInChI=1S/C20H29NO2/c1-23-19-12-10-16(11-13-19)18-9-5-6-14-21(15-18)20(22)17-7-3-2-4-8-17/h10-13,17-18H,2-9,14-15H2,1H3
InChIKeyDWCPMJGBEQMEKI-UHFFFAOYSA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
cyclobutyl-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480734
N-tert-butyl-3-(4-methoxyphenyl)azepane-1-carboxamide
CID 121147168
cyclopentyl-[3-(4-methoxybenzoyl)piperidin-1-yl]methanone
CID 110394678
[3-(4-methoxyphenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119313376
3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 121146937
[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
CID 121146944
(4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883377
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146942
3-(4-methoxyphenyl)-N-pentan-3-ylazepane-1-carboxamide
CID 121147192

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
The IUPAC name of cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone (CID 121146925) is cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
The canonical SMILES for cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone is COc1ccc(C2CCCCN(C(=O)C3CCCCC3)C2)cc1.
What is the InChIKey of cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
The InChIKey is DWCPMJGBEQMEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-23-19-12-10-16(11-13-19)18-9-5-6-14-21(15-18)20(22)17-7-3-2-4-8-17/h10-13,17-18H,2-9,14-15H2,1H3.
What are the key properties of cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone has a molecular weight of 315.46 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone is sourced from PubChem (CID 121146925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).