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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Related Compounds

3-cyclopentyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one
CID 119636557
3-cyclopentyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylpropan-1-one;hydrochloride
CID 119636556
1-(3-aminopiperidin-1-yl)-2-(cyclohexylmethyl)-3-methylbutan-1-one;hydrochloride
CID 119379995
3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
CID 119638791
2-(cyclohexylmethyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 119623970
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride
CID 119635041
N-[(2S)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide
CID 119637146
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
2-cyclohexyl-N-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohexyl]acetamide
CID 119637051
N-ethyl-N-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115314043
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 119636248
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-pyrazol-1-ylpropan-1-one
CID 81426063

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).