1-(2,6-dimethoxyphenyl)azepan-2-one

C14H19NO3 — CID 172766887

IUPAC1-(2,6-dimethoxyphenyl)azepan-2-one
SMILESCOc1cccc(OC)c1N1CCCCCC1=O
InChIInChI=1S/C14H19NO3/c1-17-11-7-6-8-12(18-2)14(11)15-10-5-3-4-9-13(15)16/h6-8H,3-5,9-10H2,1-2H3
InChIKeyMKVDJHLDQHYHCQ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.61
Rot. Bonds3

About 1-(2,6-dimethoxyphenyl)azepan-2-one

1-(2,6-dimethoxyphenyl)azepan-2-one (PubChem CID 172766887) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)azepan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenyl)azepan-2-one
PubChem CID172766887
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(2,6-dimethoxyphenyl)azepan-2-one
SMILESCOc1cccc(OC)c1N1CCCCCC1=O
InChIInChI=1S/C14H19NO3/c1-17-11-7-6-8-12(18-2)14(11)15-10-5-3-4-9-13(15)16/h6-8H,3-5,9-10H2,1-2H3
InChIKeyMKVDJHLDQHYHCQ-UHFFFAOYSA-N
XLogP2.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-6-methoxyphenyl)pyrrolidin-2-one
CID 166609101
1-(4-methoxyphenyl)azepan-2-one
CID 66742326
1-(2-amino-6-fluorophenyl)azepan-2-one
CID 81310287
1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 142754617
methyl 3-methoxy-4-(2-oxopiperidin-1-yl)benzoate
CID 53419638
1-(3-methoxy-4-phenylmethoxyphenyl)piperidin-2-one
CID 86198598
3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
CID 113460407
1-[4-(aminomethyl)-2-methoxyphenyl]pyrrolidin-2-one
CID 104848461
methyl 3-(2-oxopiperidin-1-yl)benzoate
CID 10681135
3,4,5-trimethoxy-N-[3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687589
1-[5-[[(1S)-1-(2,6-difluorophenyl)ethyl]amino]-2-methoxyphenyl]piperidin-2-one
CID 99807501
3,4-dimethoxy-N-[3-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687664

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)azepan-2-one?
The IUPAC name of 1-(2,6-dimethoxyphenyl)azepan-2-one (CID 172766887) is 1-(2,6-dimethoxyphenyl)azepan-2-one.
What is the SMILES notation for 1-(2,6-dimethoxyphenyl)azepan-2-one?
The canonical SMILES for 1-(2,6-dimethoxyphenyl)azepan-2-one is COc1cccc(OC)c1N1CCCCCC1=O.
What is the InChIKey of 1-(2,6-dimethoxyphenyl)azepan-2-one?
The InChIKey is MKVDJHLDQHYHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-17-11-7-6-8-12(18-2)14(11)15-10-5-3-4-9-13(15)16/h6-8H,3-5,9-10H2,1-2H3.
What are the key properties of 1-(2,6-dimethoxyphenyl)azepan-2-one?
1-(2,6-dimethoxyphenyl)azepan-2-one has a molecular weight of 249.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenyl)azepan-2-one is sourced from PubChem (CID 172766887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).