1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone

C16H21NO2 — CID 110753812

IUPAC1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone
SMILESO=C(CC1COc2ccccc21)N1CCCCCC1
InChIInChI=1S/C16H21NO2/c18-16(17-9-5-1-2-6-10-17)11-13-12-19-15-8-4-3-7-14(13)15/h3-4,7-8,13H,1-2,5-6,9-12H2
InChIKeyFAMIXVIOBZBXJL-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.96
Rot. Bonds2

About 1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone

1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone (PubChem CID 110753812) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone
PubChem CID110753812
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone
SMILESO=C(CC1COc2ccccc21)N1CCCCCC1
InChIInChI=1S/C16H21NO2/c18-16(17-9-5-1-2-6-10-17)11-13-12-19-15-8-4-3-7-14(13)15/h3-4,7-8,13H,1-2,5-6,9-12H2
InChIKeyFAMIXVIOBZBXJL-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]piperidine-3-carboxylate
CID 110753790
4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide
CID 135110920
2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 136525380
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 111425138
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 974800
N-(2,3-dihydro-1-benzofuran-3-yl)-3-piperidin-1-ylpropanamide
CID 91785327
(2R)-4-[2-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetyl]morpholine-2-carboxylic acid
CID 125153787
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110680477
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid
CID 79230205
2-(9,10-dihydrophenanthren-9-yl)-1-pyrrolidin-1-ylethanone
CID 170552669
3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 163338566
4-(2,3-dihydro-1-benzofuran-3-ylmethylamino)butanamide
CID 79225953

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone (CID 110753812) is 1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone is O=C(CC1COc2ccccc21)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone?
The InChIKey is FAMIXVIOBZBXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(17-9-5-1-2-6-10-17)11-13-12-19-15-8-4-3-7-14(13)15/h3-4,7-8,13H,1-2,5-6,9-12H2.
What are the key properties of 1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone?
1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone has a molecular weight of 259.35 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 110753812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).