1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one

C15H19NO3 — CID 62025171

IUPAC1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one
SMILESCOc1cccc(C(=O)CN2CCCCCC2=O)c1
InChIInChI=1S/C15H19NO3/c1-19-13-7-5-6-12(10-13)14(17)11-16-9-4-2-3-8-15(16)18/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyWXMHXAOVVXYQHA-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.28
Rot. Bonds4

About 1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one

1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one (PubChem CID 62025171) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one
PubChem CID62025171
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one
SMILESCOc1cccc(C(=O)CN2CCCCCC2=O)c1
InChIInChI=1S/C15H19NO3/c1-19-13-7-5-6-12(10-13)14(17)11-16-9-4-2-3-8-15(16)18/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyWXMHXAOVVXYQHA-UHFFFAOYSA-N
XLogP2.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
CID 65284721
1-[2-(3-hydroxyphenyl)-2-oxoethyl]piperidin-2-one
CID 105492599
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43227216
1-[2-(3-bromophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018803
1-(3-methoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 46743519
N-[(3-methoxyphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 47111335
methyl 3-[[2-(2-oxoazepan-1-yl)acetyl]amino]benzoate
CID 31321337
2-(4-ethylpiperazin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43219308
2-(3-methoxyphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
CID 110722800
2-[2-(3-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 62849259
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
1-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 97279560

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one?
The IUPAC name of 1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one (CID 62025171) is 1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one?
The canonical SMILES for 1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one is COc1cccc(C(=O)CN2CCCCCC2=O)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one?
The InChIKey is WXMHXAOVVXYQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-19-13-7-5-6-12(10-13)14(17)11-16-9-4-2-3-8-15(16)18/h5-7,10H,2-4,8-9,11H2,1H3.
What are the key properties of 1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one?
1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one has a molecular weight of 261.32 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one is sourced from PubChem (CID 62025171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).