1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one

C16H28N2O2 — CID 110797304

IUPAC1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C16H28N2O2/c1-13(2)12-15(19)17-8-5-9-18(11-10-17)16(20)14-6-3-4-7-14/h13-14H,3-12H2,1-2H3
InChIKeyHNBIMAPSLRQOIB-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.28
Rot. Bonds3

About 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one

1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one (PubChem CID 110797304) 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]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
PubChem CID110797304
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C16H28N2O2/c1-13(2)12-15(19)17-8-5-9-18(11-10-17)16(20)14-6-3-4-7-14/h13-14H,3-12H2,1-2H3
InChIKeyHNBIMAPSLRQOIB-UHFFFAOYSA-N
XLogP2.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

3-methyl-1-[4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]butan-1-one
CID 42693420
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796478
ethyl 4-[1-(3-methylbutanoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 113005128
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544689
3-methyl-1-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]butan-1-one
CID 63005991
1-(4-cycloheptylpiperazin-1-yl)-3-methylbutan-1-one
CID 113074898
cyclohexyl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 113072857
1-[4-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 24719217
4-amino-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 81087263
cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
aziridin-1-yl(cyclohexyl)methanone
CID 2309619
cyclohexyl(piperidin-1-yl)methanone
CID 12760854

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one (CID 110797304) is 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
The InChIKey is HNBIMAPSLRQOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-13(2)12-15(19)17-8-5-9-18(11-10-17)16(20)14-6-3-4-7-14/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one?
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one has a molecular weight of 280.41 g/mol, XLogP of 2.28, 3 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]-3-methylbutan-1-one is sourced from PubChem (CID 110797304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).