1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone

C21H30N2O2 — CID 110809409

IUPAC1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)N2CCCN(C(=O)C3CCC3)CC2)c(C)c1
InChIInChI=1S/C21H30N2O2/c1-15-12-16(2)19(17(3)13-15)14-20(24)22-8-5-9-23(11-10-22)21(25)18-6-4-7-18/h12-13,18H,4-11,14H2,1-3H3
InChIKeyZRFFOPCIGTZZEQ-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.02
Rot. Bonds3

About 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone

1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone (PubChem CID 110809409) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
PubChem CID110809409
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)N2CCCN(C(=O)C3CCC3)CC2)c(C)c1
InChIInChI=1S/C21H30N2O2/c1-15-12-16(2)19(17(3)13-15)14-20(24)22-8-5-9-23(11-10-22)21(25)18-6-4-7-18/h12-13,18H,4-11,14H2,1-3H3
InChIKeyZRFFOPCIGTZZEQ-UHFFFAOYSA-N
XLogP3.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
CID 110803872
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 110809402
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110803893
N-cyclopentyl-4-[2-(2,4,6-trimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813845
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
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818726
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110803874
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110803926
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796478
1-[2-(2,4,6-trimethylphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120533845
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-(2,4,6-trimethylphenyl)ethanone?
The IUPAC name of 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone (CID 110809409) is 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone?
The canonical SMILES for 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone is Cc1cc(C)c(CC(=O)N2CCCN(C(=O)C3CCC3)CC2)c(C)c1.
What is the InChIKey of 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone?
The InChIKey is ZRFFOPCIGTZZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-15-12-16(2)19(17(3)13-15)14-20(24)22-8-5-9-23(11-10-22)21(25)18-6-4-7-18/h12-13,18H,4-11,14H2,1-3H3.
What are the key properties of 1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone?
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone has a molecular weight of 342.48 g/mol, XLogP of 3.02, 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-(2,4,6-trimethylphenyl)ethanone is sourced from PubChem (CID 110809409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).