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

C20H28N2O2 — CID 110809402

IUPAC1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCN(C(=O)C3CCC3)CC2)c(C)c1
InChIInChI=1S/C20H28N2O2/c1-15-7-8-18(16(2)13-15)14-19(23)21-9-4-10-22(12-11-21)20(24)17-5-3-6-17/h7-8,13,17H,3-6,9-12,14H2,1-2H3
InChIKeyNBTFQWQNAYKAPT-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.71
Rot. Bonds3

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

1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone (PubChem CID 110809402) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone
PubChem CID110809402
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCCN(C(=O)C3CCC3)CC2)c(C)c1
InChIInChI=1S/C20H28N2O2/c1-15-7-8-18(16(2)13-15)14-19(23)21-9-4-10-22(12-11-21)20(24)17-5-3-6-17/h7-8,13,17H,3-6,9-12,14H2,1-2H3
InChIKeyNBTFQWQNAYKAPT-UHFFFAOYSA-N
XLogP2.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 95970810
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
CID 110809409
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110803893
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
CID 110803872
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110806605
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 110809430
N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813824
N-cyclohexyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813819
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818726
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 110801677
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110803874
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-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone (CID 110809402) is 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone is Cc1ccc(CC(=O)N2CCCN(C(=O)C3CCC3)CC2)c(C)c1.
What is the InChIKey of 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone?
The InChIKey is NBTFQWQNAYKAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-15-7-8-18(16(2)13-15)14-19(23)21-9-4-10-22(12-11-21)20(24)17-5-3-6-17/h7-8,13,17H,3-6,9-12,14H2,1-2H3.
What are the key properties of 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone?
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone has a molecular weight of 328.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 110809402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).