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

C22H27NO3 — CID 121147128

IUPAC2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone
SMILESCOc1ccc(C2CCCCN(C(=O)Cc3ccccc3OC)C2)cc1
InChIInChI=1S/C22H27NO3/c1-25-20-12-10-17(11-13-20)19-8-5-6-14-23(16-19)22(24)15-18-7-3-4-9-21(18)26-2/h3-4,7,9-13,19H,5-6,8,14-16H2,1-2H3
InChIKeyAAROELIOEPRYIW-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.04
Rot. Bonds5

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

2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone (PubChem CID 121147128) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone
PubChem CID121147128
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone
SMILESCOc1ccc(C2CCCCN(C(=O)Cc3ccccc3OC)C2)cc1
InChIInChI=1S/C22H27NO3/c1-25-20-12-10-17(11-13-20)19-8-5-6-14-23(16-19)22(24)15-18-7-3-4-9-21(18)26-2/h3-4,7,9-13,19H,5-6,8,14-16H2,1-2H3
InChIKeyAAROELIOEPRYIW-UHFFFAOYSA-N
XLogP4.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxyphenyl)-1-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616146
2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616147
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024
3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 121146937
1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone
CID 99876857
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 90608786
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 25473025
N-[2-[3-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]acetamide
CID 121147120
1-[(3S,3aS,7aR)-3-(4-methoxyphenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-(2-methoxyphenyl)ethanone
CID 110142304
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone (CID 121147128) is 2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone is COc1ccc(C2CCCCN(C(=O)Cc3ccccc3OC)C2)cc1.
What is the InChIKey of 2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone?
The InChIKey is AAROELIOEPRYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-25-20-12-10-17(11-13-20)19-8-5-6-14-23(16-19)22(24)15-18-7-3-4-9-21(18)26-2/h3-4,7,9-13,19H,5-6,8,14-16H2,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone?
2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone has a molecular weight of 353.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone is sourced from PubChem (CID 121147128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).