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

C19H26N2O3 — CID 110806404

IUPAC1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(C(=O)Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C19H26N2O3/c1-14(2)19(23)21-8-3-7-20(9-10-21)18(22)13-15-4-5-17-16(12-15)6-11-24-17/h4-5,12,14H,3,6-11,13H2,1-2H3
InChIKeyQOEXICQBTONYBS-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.88
Rot. Bonds3

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

1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 110806404) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID110806404
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(C(=O)Cc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C19H26N2O3/c1-14(2)19(23)21-8-3-7-20(9-10-21)18(22)13-15-4-5-17-16(12-15)6-11-24-17/h4-5,12,14H,3,6-11,13H2,1-2H3
InChIKeyQOEXICQBTONYBS-UHFFFAOYSA-N
XLogP1.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

1-[4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806382
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801585
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816888
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 110801124
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110807578
ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate
CID 110771148
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 96669750
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-piperidin-1-ylpropan-1-one
CID 60930882
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110774399
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586442
1-[4-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 75399279
2-(3,4-dihydro-2H-chromen-6-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110771158

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 110806404) is 1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCN(C(=O)Cc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of 1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is QOEXICQBTONYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-14(2)19(23)21-8-3-7-20(9-10-21)18(22)13-15-4-5-17-16(12-15)6-11-24-17/h4-5,12,14H,3,6-11,13H2,1-2H3.
What are the key properties of 1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 330.43 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110806404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).