4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide

C18H24N2O3 — CID 135110920

IUPAC4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCCCCC1)NC1COc2ccccc21
InChIInChI=1S/C18H24N2O3/c21-17(9-10-18(22)20-11-5-1-2-6-12-20)19-15-13-23-16-8-4-3-7-14(15)16/h3-4,7-8,15H,1-2,5-6,9-13H2,(H,19,21)
InChIKeyMZOLVUIDNTVEAO-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.42
Rot. Bonds4

About 4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide

4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide (PubChem CID 135110920) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide
PubChem CID135110920
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCCCCC1)NC1COc2ccccc21
InChIInChI=1S/C18H24N2O3/c21-17(9-10-18(22)20-11-5-1-2-6-12-20)19-15-13-23-16-8-4-3-7-14(15)16/h3-4,7-8,15H,1-2,5-6,9-13H2,(H,19,21)
InChIKeyMZOLVUIDNTVEAO-UHFFFAOYSA-N
XLogP2.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1-benzofuran-3-yl)-3-piperidin-1-ylpropanamide
CID 91785327
1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone
CID 110753812
2,3-dihydro-1-benzofuran-3-ylurea
CID 62065035
N-(2,3-dihydro-1-benzofuran-3-yl)-3-thiophen-2-ylpropanamide
CID 110751628
2-(4-aminopiperidin-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)acetamide
CID 79328345
N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 97003504
2-(4-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-3-yl)acetamide
CID 110751602
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 974800
N-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-5-(4-fluorophenyl)-5-oxopentanamide
CID 97016841
(2R)-2-[(2-chlorophenyl)methyl]-N-[(3R)-2,3-dihydro-1-benzofuran-3-yl]pyrrolidine-1-carboxamide
CID 97079969
3-(3,4-dihydro-1H-isochromen-4-ylamino)-1-piperidin-1-ylpropan-1-one
CID 107149638
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide?
The IUPAC name of 4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide (CID 135110920) is 4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide?
The canonical SMILES for 4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide is O=C(CCC(=O)N1CCCCCC1)NC1COc2ccccc21.
What is the InChIKey of 4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide?
The InChIKey is MZOLVUIDNTVEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-17(9-10-18(22)20-11-5-1-2-6-12-20)19-15-13-23-16-8-4-3-7-14(15)16/h3-4,7-8,15H,1-2,5-6,9-13H2,(H,19,21).
What are the key properties of 4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide?
4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide has a molecular weight of 316.40 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(2,3-dihydro-1-benzofuran-3-yl)-4-oxobutanamide is sourced from PubChem (CID 135110920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).