[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone

C21H25NO2 — CID 121146942

IUPAC[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
SMILESCOc1ccc(C2CCCCN(C(=O)c3ccccc3C)C2)cc1
InChIInChI=1S/C21H25NO2/c1-16-7-3-4-9-20(16)21(23)22-14-6-5-8-18(15-22)17-10-12-19(24-2)13-11-17/h3-4,7,9-13,18H,5-6,8,14-15H2,1-2H3
InChIKeyMCMSJEJVLSNBIN-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.41
Rot. Bonds3

About [3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone

[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone (PubChem CID 121146942) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
PubChem CID121146942
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
SMILESCOc1ccc(C2CCCCN(C(=O)c3ccccc3C)C2)cc1
InChIInChI=1S/C21H25NO2/c1-16-7-3-4-9-20(16)21(23)22-14-6-5-8-18(15-22)17-10-12-19(24-2)13-11-17/h3-4,7,9-13,18H,5-6,8,14-15H2,1-2H3
InChIKeyMCMSJEJVLSNBIN-UHFFFAOYSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
CID 121146944
(2-ethoxy-3-pyridinyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121147136
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
(5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146976
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
(4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883377
[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 99876778
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone?
The IUPAC name of [3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone (CID 121146942) is [3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone is COc1ccc(C2CCCCN(C(=O)c3ccccc3C)C2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone?
The InChIKey is MCMSJEJVLSNBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-16-7-3-4-9-20(16)21(23)22-14-6-5-8-18(15-22)17-10-12-19(24-2)13-11-17/h3-4,7,9-13,18H,5-6,8,14-15H2,1-2H3.
What are the key properties of [3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone?
[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone has a molecular weight of 323.44 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 121146942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).