1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one

C16H22N2O2 — CID 65447258

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one
SMILESCC1NCCCN(CCc2ccc3c(c2)CCO3)C1=O
InChIInChI=1S/C16H22N2O2/c1-12-16(19)18(8-2-7-17-12)9-5-13-3-4-15-14(11-13)6-10-20-15/h3-4,11-12,17H,2,5-10H2,1H3
InChIKeyKYKBBCRWYRUXJG-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.37
Rot. Bonds3

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 65447258) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one
PubChem CID65447258
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one
SMILESCC1NCCCN(CCc2ccc3c(c2)CCO3)C1=O
InChIInChI=1S/C16H22N2O2/c1-12-16(19)18(8-2-7-17-12)9-5-13-3-4-15-14(11-13)6-10-20-15/h3-4,11-12,17H,2,5-10H2,1H3
InChIKeyKYKBBCRWYRUXJG-UHFFFAOYSA-N
XLogP1.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylpiperazin-2-one
CID 65444415
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazine-2,5-dione
CID 65442473
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3,6-dimethylpiperazine-2,5-dione
CID 65442474
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095387
4-(aminomethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-2-one
CID 83552164
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylpiperidin-4-amine
CID 65431601
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazin-1-yl]ethanone
CID 163350132
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712077
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-5,5-dimethylpiperazine
CID 65443260
1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-2-yl]-N-methylmethanamine
CID 65444676
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-5-methylpiperazine
CID 65442076
1-[(4-ethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258827

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one (CID 65447258) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one is CC1NCCCN(CCc2ccc3c(c2)CCO3)C1=O.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is KYKBBCRWYRUXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-16(19)18(8-2-7-17-12)9-5-13-3-4-15-14(11-13)6-10-20-15/h3-4,11-12,17H,2,5-10H2,1H3.
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 274.36 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 65447258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).