2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile

C17H28N2O — CID 79553731

IUPAC2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile
SMILESCC(C)(C#N)CCN1CCCCC1C1CCCCC1=O
InChIInChI=1S/C17H28N2O/c1-17(2,13-18)10-12-19-11-6-5-8-15(19)14-7-3-4-9-16(14)20/h14-15H,3-12H2,1-2H3
InChIKeyCCOQZSXTGWEAGQ-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.54
Rot. Bonds4

About 2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile

2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile (PubChem CID 79553731) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile
PubChem CID79553731
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile
SMILESCC(C)(C#N)CCN1CCCCC1C1CCCCC1=O
InChIInChI=1S/C17H28N2O/c1-17(2,13-18)10-12-19-11-6-5-8-15(19)14-7-3-4-9-16(14)20/h14-15H,3-12H2,1-2H3
InChIKeyCCOQZSXTGWEAGQ-UHFFFAOYSA-N
XLogP3.54
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-5-[2-(2-oxocyclopentyl)pyrrolidin-1-yl]pentanenitrile
CID 79543633
2-[1-(2-methoxyethyl)piperidin-2-yl]cyclohexan-1-one
CID 79553024
2-(1-octylpiperidin-2-yl)cyclohexan-1-one
CID 79539887
4-[2-(2-hydroxycyclopentyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
CID 114340274
2-[1-(3-methylbut-3-enyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 114472642
2-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]cyclopentan-1-one
CID 115513982
2-[1-(2-methylpropyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79548618
2-[1-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-2-yl]cyclopentan-1-one
CID 82888824
2-(1-hexylpiperidin-2-yl)cyclopentan-1-one
CID 79545160
4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
CID 65251751
2-[1-(4-methylpentyl)piperidin-2-yl]cyclopentan-1-one
CID 83156297
2-[1-(cyclobutylmethyl)piperidin-2-yl]cyclohexan-1-one
CID 79553179

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile (CID 79553731) is 2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile is CC(C)(C#N)CCN1CCCCC1C1CCCCC1=O.
What is the InChIKey of 2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile?
The InChIKey is CCOQZSXTGWEAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-17(2,13-18)10-12-19-11-6-5-8-15(19)14-7-3-4-9-16(14)20/h14-15H,3-12H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile?
2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile has a molecular weight of 276.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-(2-oxocyclohexyl)piperidin-1-yl]butanenitrile is sourced from PubChem (CID 79553731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).