1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one

C17H23NO3 — CID 65284721

IUPAC1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
SMILESCOc1cccc(C(=O)CN2CCC(C)(C)CCC2=O)c1
InChIInChI=1S/C17H23NO3/c1-17(2)8-7-16(20)18(10-9-17)12-15(19)13-5-4-6-14(11-13)21-3/h4-6,11H,7-10,12H2,1-3H3
InChIKeyFJLUGHUYKNOYDA-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.92
Rot. Bonds4

About 1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one

1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one (PubChem CID 65284721) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
PubChem CID65284721
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
SMILESCOc1cccc(C(=O)CN2CCC(C)(C)CCC2=O)c1
InChIInChI=1S/C17H23NO3/c1-17(2)8-7-16(20)18(10-9-17)12-15(19)13-5-4-6-14(11-13)21-3/h4-6,11H,7-10,12H2,1-3H3
InChIKeyFJLUGHUYKNOYDA-UHFFFAOYSA-N
XLogP2.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-methoxyphenyl)-2-oxoethyl]azepan-2-one
CID 62025171
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43227216
1-[2-(2,5-difluorophenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one
CID 65284383
2-(4-ethylpiperazin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43219308
2-(4-aminopiperidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 56828695
3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835683
4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 82121920
2-(3-hydroxypiperidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 56829037
2-(3-aminoazetidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 121200257
2-[2-(3-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 62849259
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
1-[2-(3-hydroxyphenyl)-2-oxoethyl]piperidin-2-one
CID 105492599

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one?
The IUPAC name of 1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one (CID 65284721) is 1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one?
The canonical SMILES for 1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one is COc1cccc(C(=O)CN2CCC(C)(C)CCC2=O)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one?
The InChIKey is FJLUGHUYKNOYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2)8-7-16(20)18(10-9-17)12-15(19)13-5-4-6-14(11-13)21-3/h4-6,11H,7-10,12H2,1-3H3.
What are the key properties of 1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one?
1-[2-(3-methoxyphenyl)-2-oxoethyl]-5,5-dimethylazepan-2-one has a molecular weight of 289.38 g/mol, XLogP of 2.92, 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]-5,5-dimethylazepan-2-one is sourced from PubChem (CID 65284721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).