1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C16H28N2O2 — CID 110797693

IUPAC1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C16H28N2O2/c1-16(2,3)15(20)18-10-6-9-17(11-12-18)14(19)13-7-4-5-8-13/h13H,4-12H2,1-3H3
InChIKeyWRCCHSORSJRHNM-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.28
Rot. Bonds1

About 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 110797693) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID110797693
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C16H28N2O2/c1-16(2,3)15(20)18-10-6-9-17(11-12-18)14(19)13-7-4-5-8-13/h13H,4-12H2,1-3H3
InChIKeyWRCCHSORSJRHNM-UHFFFAOYSA-N
XLogP2.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1-acetylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807307
2,2-dimethyl-1-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 94857668
2,2-dimethyl-1-[4-(piperidine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 119281331
2,2-dimethyl-1-[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 55376220
cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
cyclohexyl(piperidin-1-yl)methanone
CID 12760854
aziridin-1-yl(cyclohexyl)methanone
CID 2309619
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108932472
1-[3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 47984373
1-[4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110364785
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
(3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119137245

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 110797693) is 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WRCCHSORSJRHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-16(2,3)15(20)18-10-6-9-17(11-12-18)14(19)13-7-4-5-8-13/h13H,4-12H2,1-3H3.
What are the key properties of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 280.41 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110797693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).