2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile

C16H27N3O — CID 106827291

IUPAC2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)C2(C)CCCCC2)CC1
InChIInChI=1S/C16H27N3O/c1-3-14(13-17)18-9-11-19(12-10-18)15(20)16(2)7-5-4-6-8-16/h14H,3-12H2,1-2H3
InChIKeyMSSYKTNVRNDTQY-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.40
Rot. Bonds3

About 2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile

2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile (PubChem CID 106827291) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile
PubChem CID106827291
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)C2(C)CCCCC2)CC1
InChIInChI=1S/C16H27N3O/c1-3-14(13-17)18-9-11-19(12-10-18)15(20)16(2)7-5-4-6-8-16/h14H,3-12H2,1-2H3
InChIKeyMSSYKTNVRNDTQY-UHFFFAOYSA-N
XLogP2.40
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]butanenitrile
CID 65213503
2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]butanenitrile
CID 63339094
1-(1-cyanopropyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147887
2-(4-pentanoylpiperazin-1-yl)butanenitrile
CID 63337468
2-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]butanenitrile
CID 63337639
2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
2-(3-hydroxy-3-methylpyrrolidin-1-yl)butanenitrile
CID 105352576
2-(2-azaspiro[3.4]octan-2-yl)butanenitrile
CID 130643612
[4-(2-bromoethyl)piperazin-1-yl]-(1-methylcyclopentyl)methanone
CID 80660920
2-[4-(1-cyanopropyl)piperazin-1-yl]-N-methylacetamide
CID 63339132
2-[4-(1-cyanopropyl)piperazin-1-yl]-N,N-dimethylpropanamide
CID 63338740
1-(1-cyanopropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984147

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile (CID 106827291) is 2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(C(=O)C2(C)CCCCC2)CC1.
What is the InChIKey of 2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile?
The InChIKey is MSSYKTNVRNDTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-14(13-17)18-9-11-19(12-10-18)15(20)16(2)7-5-4-6-8-16/h14H,3-12H2,1-2H3.
What are the key properties of 2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile?
2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile has a molecular weight of 277.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylcyclohexanecarbonyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 106827291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).