2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one

C19H34N2O — CID 119637690

IUPAC2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one
SMILESCC(C)C(CC1CCCCC1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H34N2O/c1-14(2)18(12-15-6-4-3-5-7-15)19(22)21-11-10-16-8-9-17(13-21)20-16/h14-18,20H,3-13H2,1-2H3
InChIKeyVWMLQBVYHQHEMA-UHFFFAOYSA-N
MW306.49 g/mol
LogP3.58
Rot. Bonds4

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

2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one (PubChem CID 119637690) has the molecular formula C19H34N2O and a molecular weight of 306.49 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one
PubChem CID119637690
Molecular FormulaC19H34N2O
Molecular Weight306.49 g/mol
Exact Mass306.27
IUPAC Name2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one
SMILESCC(C)C(CC1CCCCC1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C19H34N2O/c1-14(2)18(12-15-6-4-3-5-7-15)19(22)21-11-10-16-8-9-17(13-21)20-16/h14-18,20H,3-13H2,1-2H3
InChIKeyVWMLQBVYHQHEMA-UHFFFAOYSA-N
XLogP3.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one?
The IUPAC name of 2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one (CID 119637690) is 2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one is CC(C)C(CC1CCCCC1)C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one?
The InChIKey is VWMLQBVYHQHEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O/c1-14(2)18(12-15-6-4-3-5-7-15)19(22)21-11-10-16-8-9-17(13-21)20-16/h14-18,20H,3-13H2,1-2H3.
What are the key properties of 2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one?
2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one has a molecular weight of 306.49 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylbutan-1-one is sourced from PubChem (CID 119637690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).