1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone

C19H26N2O3 — CID 110799375

IUPAC1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C19H26N2O3/c1-24-17-9-3-2-6-16(17)14-18(22)20-10-5-11-21(13-12-20)19(23)15-7-4-8-15/h2-3,6,9,15H,4-5,7-8,10-14H2,1H3
InChIKeyAKFJQCKBSNVAHX-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.10
Rot. Bonds4

About 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone

1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 110799375) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID110799375
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C19H26N2O3/c1-24-17-9-3-2-6-16(17)14-18(22)20-10-5-11-21(13-12-20)19(23)15-7-4-8-15/h2-3,6,9,15H,4-5,7-8,10-14H2,1H3
InChIKeyAKFJQCKBSNVAHX-UHFFFAOYSA-N
XLogP2.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 110806569
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 110809430
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 110806584
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110803874
N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811866
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 110801677
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 110800516
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110797870
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576
2-(2-methoxyphenyl)-1-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616146
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 110806586

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone (CID 110799375) is 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CCCN(C(=O)C2CCC2)CC1.
What is the InChIKey of 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is AKFJQCKBSNVAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-24-17-9-3-2-6-16(17)14-18(22)20-10-5-11-21(13-12-20)19(23)15-7-4-8-15/h2-3,6,9,15H,4-5,7-8,10-14H2,1H3.
What are the key properties of 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone?
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 330.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 110799375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).