1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone

C15H21NO2 — CID 116582555

IUPAC1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)C2CCCCCN2)c1
InChIInChI=1S/C15H21NO2/c1-18-13-7-5-6-12(10-13)11-15(17)14-8-3-2-4-9-16-14/h5-7,10,14,16H,2-4,8-9,11H2,1H3
InChIKeyGITBVUXMSSDDBC-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.34
Rot. Bonds4

About 1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone

1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone (PubChem CID 116582555) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone
PubChem CID116582555
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)C2CCCCCN2)c1
InChIInChI=1S/C15H21NO2/c1-18-13-7-5-6-12(10-13)11-15(17)14-8-3-2-4-9-16-14/h5-7,10,14,16H,2-4,8-9,11H2,1H3
InChIKeyGITBVUXMSSDDBC-UHFFFAOYSA-N
XLogP2.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-methoxyphenyl)methyl (2R)-piperidine-2-carboxylate
CID 79034994
1-(azepan-2-yl)-2-(3-fluorophenyl)ethanone
CID 116582471
2-(3-bromophenyl)-1-piperidin-2-ylethanone
CID 116547857
(2S)-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50944119
(3-methoxyphenyl)-[(2R)-piperidin-2-yl]methanone
CID 95442884
N-[3-(3-methoxyphenyl)propyl]piperidine-2-carboxamide;hydrochloride
CID 119316858
(2R)-N-(3-methoxyphenyl)azepane-2-carboxamide
CID 124509646
N-cyclohexyl-2-(3-methoxyphenyl)acetamide
CID 16618770
1-cyclohexyl-3-(3-methoxyphenyl)propan-2-one
CID 61077701
2-[2-(3-methoxyphenyl)ethyl]azepane
CID 113443145
2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 82088330
1-[2-(aminomethyl)cyclohexyl]-2-(3-methoxyphenyl)ethanone
CID 116584559

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone (CID 116582555) is 1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)C2CCCCCN2)c1.
What is the InChIKey of 1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone?
The InChIKey is GITBVUXMSSDDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-18-13-7-5-6-12(10-13)11-15(17)14-8-3-2-4-9-16-14/h5-7,10,14,16H,2-4,8-9,11H2,1H3.
What are the key properties of 1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone?
1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone has a molecular weight of 247.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 116582555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).