1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one

C18H32N2O2 — CID 119637179

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one
SMILESCCC(OC1CCCC(C)C1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H32N2O2/c1-3-17(22-16-6-4-5-13(2)11-16)18(21)20-10-9-14-7-8-15(12-20)19-14/h13-17,19H,3-12H2,1-2H3
InChIKeyJFAFBAOXRRKXJS-UHFFFAOYSA-N
MW308.47 g/mol
LogP2.71
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one (PubChem CID 119637179) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one
PubChem CID119637179
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one
SMILESCCC(OC1CCCC(C)C1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H32N2O2/c1-3-17(22-16-6-4-5-13(2)11-16)18(21)20-10-9-14-7-8-15(12-20)19-14/h13-17,19H,3-12H2,1-2H3
InChIKeyJFAFBAOXRRKXJS-UHFFFAOYSA-N
XLogP2.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one with MolForge

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Related Compounds

1-[(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxybutanoyl]piperidine-4-carboxylic acid
CID 125149705
1-(3-aminopiperidin-1-yl)-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride
CID 119379471
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride
CID 119396876
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3-methylcyclohexyl)oxybutan-1-one;hydrochloride
CID 120819001
(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 96556590
1-[(3R)-3-aminopyrrolidin-1-yl]-2-cyclopentyloxybutan-1-one
CID 119410162
2-cyclohexyloxy-1-(3-piperazin-1-ylpyrrolidin-1-yl)butan-1-one
CID 120997669
(2S)-N-methyl-2-[(1R,3R)-3-methylcyclohexyl]oxy-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]butanamide
CID 129427199
(2R)-2-cyclopentyloxy-1-[(3S)-3-piperidin-1-ylpyrrolidin-1-yl]butan-1-one
CID 97213320
2-(3-methylcyclohexyl)oxy-N-morpholin-4-ylbutanamide
CID 71991515
(3S)-1-[(2S)-2-cyclohexyloxybutanoyl]piperidine-3-carboxylic acid
CID 99623318
N-[(1,4-dimethylpiperazin-2-yl)methyl]-2-(3-methylcyclohexyl)oxybutanamide
CID 71994764

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one (CID 119637179) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one is CCC(OC1CCCC(C)C1)C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one?
The InChIKey is JFAFBAOXRRKXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-3-17(22-16-6-4-5-13(2)11-16)18(21)20-10-9-14-7-8-15(12-20)19-14/h13-17,19H,3-12H2,1-2H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one has a molecular weight of 308.47 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-methylcyclohexyl)oxybutan-1-one is sourced from PubChem (CID 119637179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).