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

C21H25NO2 — CID 121146944

IUPAC[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C2CCCCN(C(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C21H25NO2/c1-16-6-8-18(9-7-16)21(23)22-14-4-3-5-19(15-22)17-10-12-20(24-2)13-11-17/h6-13,19H,3-5,14-15H2,1-2H3
InChIKeyKYJSHVYSNKXEEZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.41
Rot. Bonds3

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

[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone (PubChem CID 121146944) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
PubChem CID121146944
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
SMILESCOc1ccc(C2CCCCN(C(=O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C21H25NO2/c1-16-6-8-18(9-7-16)21(23)22-14-4-3-5-19(15-22)17-10-12-20(24-2)13-11-17/h6-13,19H,3-5,14-15H2,1-2H3
InChIKeyKYJSHVYSNKXEEZ-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

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Related Compounds

(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
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
[3-(dimethylamino)phenyl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168601
N-(4-methoxyphenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55623806
[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 99876778
[(3R,4R)-4-(4-methoxyphenyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 93148899
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
(5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146976

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone (CID 121146944) is [3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone is COc1ccc(C2CCCCN(C(=O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone?
The InChIKey is KYJSHVYSNKXEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-16-6-8-18(9-7-16)21(23)22-14-4-3-5-19(15-22)17-10-12-20(24-2)13-11-17/h6-13,19H,3-5,14-15H2,1-2H3.
What are the key properties of [3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone?
[3-(4-methoxyphenyl)azepan-1-yl]-(4-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]-(4-methylphenyl)methanone is sourced from PubChem (CID 121146944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).