3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one

C17H30N2O — CID 119638791

IUPAC3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
SMILESCC(CC(=O)N1CCC2CCC(C1)N2)C1CCCCC1
InChIInChI=1S/C17H30N2O/c1-13(14-5-3-2-4-6-14)11-17(20)19-10-9-15-7-8-16(12-19)18-15/h13-16,18H,2-12H2,1H3
InChIKeyKPASDJHCMMQKGR-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.95
Rot. Bonds3

About 3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one

3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one (PubChem CID 119638791) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
PubChem CID119638791
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
SMILESCC(CC(=O)N1CCC2CCC(C1)N2)C1CCCCC1
InChIInChI=1S/C17H30N2O/c1-13(14-5-3-2-4-6-14)11-17(20)19-10-9-15-7-8-16(12-19)18-15/h13-16,18H,2-12H2,1H3
InChIKeyKPASDJHCMMQKGR-UHFFFAOYSA-N
XLogP2.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one
CID 115313983
3-cyclopentyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one
CID 119636557
2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one
CID 119637690
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one
CID 120658262
3-cyclopentyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one;hydrochloride
CID 119636556
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119635935
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one
CID 119635908
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methoxypropan-1-one
CID 81483633
2-[4-[(3R)-3-cyclohexylbutanoyl]piperazin-1-yl]acetamide
CID 95159173
N-cyclohexyl-4-(3-piperidin-4-ylbutanoyl)piperazine-1-carboxamide;hydrochloride
CID 119727435
N-methyl-1-(3-piperidin-4-ylbutanoyl)piperidine-3-carboxamide
CID 119783440

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one?
The IUPAC name of 3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one (CID 119638791) is 3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one?
The canonical SMILES for 3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one is CC(CC(=O)N1CCC2CCC(C1)N2)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one?
The InChIKey is KPASDJHCMMQKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-13(14-5-3-2-4-6-14)11-17(20)19-10-9-15-7-8-16(12-19)18-15/h13-16,18H,2-12H2,1H3.
What are the key properties of 3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one?
3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one has a molecular weight of 278.44 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one is sourced from PubChem (CID 119638791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).