3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one

C18H26N2O — CID 165353165

IUPAC3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCCCN1CC2CN(Cc3ccccc3)CC(C1)C2=O
InChIInChI=1S/C18H26N2O/c1-2-3-9-19-11-16-13-20(14-17(12-19)18(16)21)10-15-7-5-4-6-8-15/h4-8,16-17H,2-3,9-14H2,1H3
InChIKeyZJJOGCGDHQXHNY-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.42
Rot. Bonds5

About 3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one

3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 165353165) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID165353165
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCCCN1CC2CN(Cc3ccccc3)CC(C1)C2=O
InChIInChI=1S/C18H26N2O/c1-2-3-9-19-11-16-13-20(14-17(12-19)18(16)21)10-15-7-5-4-6-8-15/h4-8,16-17H,2-3,9-14H2,1H3
InChIKeyZJJOGCGDHQXHNY-UHFFFAOYSA-N
XLogP2.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
(1R,5S)-3-benzyl-3-azabicyclo[3.3.1]nonan-9-one
CID 10036798
1-benzyl-4-butylpiperazine;ethane
CID 90954358
4-benzyl-1-butylpiperazine-2,6-dione
CID 58822020
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035
1-benzyl-4-heptylpiperazine
CID 22088087
(3S,5S)-1-butyl-3-chloro-5-phenylpiperidine
CID 101182718
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
1-(1-benzylpiperidin-4-yl)-4-butylpiperazine
CID 68897580
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(3R,4R)-1-benzyl-3,4-dioctadecoxypyrrolidine
CID 86682221
(3R,4S)-1-benzyl-3-ethyl-4-methylpyrrolidine
CID 58977345

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 165353165) is 3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CCCCN1CC2CN(Cc3ccccc3)CC(C1)C2=O.
What is the InChIKey of 3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is ZJJOGCGDHQXHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-2-3-9-19-11-16-13-20(14-17(12-19)18(16)21)10-15-7-5-4-6-8-15/h4-8,16-17H,2-3,9-14H2,1H3.
What are the key properties of 3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 286.42 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-butyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 165353165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).