2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile

C17H29N3O — CID 65018811

IUPAC2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)C2CCCCCCC2)CC1
InChIInChI=1S/C17H29N3O/c1-17(2,14-18)20-12-10-19(11-13-20)16(21)15-8-6-4-3-5-7-9-15/h15H,3-13H2,1-2H3
InChIKeyXUQDVVZGDHLBLZ-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.79
Rot. Bonds2

About 2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile

2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile (PubChem CID 65018811) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile
PubChem CID65018811
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)C2CCCCCCC2)CC1
InChIInChI=1S/C17H29N3O/c1-17(2,14-18)20-12-10-19(11-13-20)16(21)15-8-6-4-3-5-7-9-15/h15H,3-13H2,1-2H3
InChIKeyXUQDVVZGDHLBLZ-UHFFFAOYSA-N
XLogP2.79
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]propanenitrile
CID 112723615
4-(2-cyanopropan-2-yl)-N-cyclohexylpiperazine-1-carboxamide
CID 60681900
aziridin-1-yl(cyclohexyl)methanone
CID 2309619
2-[4-(2-cyclopentylacetyl)piperazin-1-yl]-2-methylpropanenitrile
CID 60692896
cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
cyclohexyl(piperidin-1-yl)methanone
CID 12760854
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797693
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
ethyl 4-(cyclohexanecarbonyl)piperazine-1-carboxylate
CID 750615
4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120691002
1-(cyclohexanecarbonyl)azetidine-3-carbonitrile;ethane
CID 177000428
4-(2-cyanopropan-2-yl)-N,N-diethylpiperazine-1-carboxamide
CID 79161762

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile (CID 65018811) is 2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile is CC(C)(C#N)N1CCN(C(=O)C2CCCCCCC2)CC1.
What is the InChIKey of 2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is XUQDVVZGDHLBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-17(2,14-18)20-12-10-19(11-13-20)16(21)15-8-6-4-3-5-7-9-15/h15H,3-13H2,1-2H3.
What are the key properties of 2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile?
2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 291.44 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclooctanecarbonyl)piperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 65018811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).