1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone

C17H21NO2 — CID 63623178

IUPAC1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone
SMILESCC1CCCN(CC(=O)c2coc3ccccc23)CC1
InChIInChI=1S/C17H21NO2/c1-13-5-4-9-18(10-8-13)11-16(19)15-12-20-17-7-3-2-6-14(15)17/h2-3,6-7,12-13H,4-5,8-11H2,1H3
InChIKeyOJBMMGLOKYCIAZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.74
Rot. Bonds3

About 1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone

1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone (PubChem CID 63623178) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone
PubChem CID63623178
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone
SMILESCC1CCCN(CC(=O)c2coc3ccccc23)CC1
InChIInChI=1S/C17H21NO2/c1-13-5-4-9-18(10-8-13)11-16(19)15-12-20-17-7-3-2-6-14(15)17/h2-3,6-7,12-13H,4-5,8-11H2,1H3
InChIKeyOJBMMGLOKYCIAZ-UHFFFAOYSA-N
XLogP3.74
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzofuran-3-yl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanone
CID 106587755
2-(4-methylazepan-1-yl)-1-(2-methylphenyl)ethanone
CID 63622437
1-(1-benzofuran-3-yl)-2-piperazin-1-ylethanone
CID 62052483
1-(1-benzofuran-3-yl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64596560
1-(2-fluorophenyl)-2-(4-methylazepan-1-yl)ethanone
CID 63623184
1-(1-benzofuran-3-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 62025341
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(1-benzofuran-3-yl)ethanone
CID 65320067
2-(4-methylazepan-1-yl)-1-thiophen-2-ylethanone
CID 63622264
1-(2,5-dimethylphenyl)-2-(4-methylazepan-1-yl)ethanone
CID 63622261
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 62025100
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione
CID 62024167
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]-6-methylpyridin-2-one
CID 62024555

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone?
The IUPAC name of 1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone (CID 63623178) is 1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone.
What is the SMILES notation for 1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone?
The canonical SMILES for 1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone is CC1CCCN(CC(=O)c2coc3ccccc23)CC1.
What is the InChIKey of 1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone?
The InChIKey is OJBMMGLOKYCIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-13-5-4-9-18(10-8-13)11-16(19)15-12-20-17-7-3-2-6-14(15)17/h2-3,6-7,12-13H,4-5,8-11H2,1H3.
What are the key properties of 1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone?
1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone has a molecular weight of 271.36 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone is sourced from PubChem (CID 63623178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).