1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one

C12H22N2O — CID 2214726

IUPAC1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCCCC12CNCC(C)(CNC1)C2=O
InChIInChI=1S/C12H22N2O/c1-3-4-5-12-8-13-6-11(2,10(12)15)7-14-9-12/h13-14H,3-9H2,1-2H3
InChIKeyKLRNBGWBFNKQRE-UHFFFAOYSA-N
MW210.32 g/mol
LogP0.94
Rot. Bonds3

About 1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one

1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one (PubChem CID 2214726) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem CID2214726
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
SMILESCCCCC12CNCC(C)(CNC1)C2=O
InChIInChI=1S/C12H22N2O/c1-3-4-5-12-8-13-6-11(2,10(12)15)7-14-9-12/h13-14H,3-9H2,1-2H3
InChIKeyKLRNBGWBFNKQRE-UHFFFAOYSA-N
XLogP0.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one (CID 2214726) is 1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one is CCCCC12CNCC(C)(CNC1)C2=O.
What is the InChIKey of 1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
The InChIKey is KLRNBGWBFNKQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-3-4-5-12-8-13-6-11(2,10(12)15)7-14-9-12/h13-14H,3-9H2,1-2H3.
What are the key properties of 1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one?
1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one has a molecular weight of 210.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 2214726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).