2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile

C16H27N3O — CID 63337503

IUPAC2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C16H27N3O/c1-14(13-17)18-9-11-19(12-10-18)16(20)8-7-15-5-3-2-4-6-15/h14-15H,2-12H2,1H3
InChIKeyQBEHZSDDCDGICH-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.40
Rot. Bonds4

About 2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile

2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile (PubChem CID 63337503) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile
PubChem CID63337503
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C16H27N3O/c1-14(13-17)18-9-11-19(12-10-18)16(20)8-7-15-5-3-2-4-6-15/h14-15H,2-12H2,1H3
InChIKeyQBEHZSDDCDGICH-UHFFFAOYSA-N
XLogP2.40
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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

3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 5202328
(2R)-2-amino-1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119300407
4-amino-1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120560088
4-(3-cyclohexylpropanoyl)-N,N-diethylpiperazine-1-carboxamide
CID 108569569
3-amino-1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119715775
1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108569580
3-cyclopentyl-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]propan-1-one
CID 92756535
1-[4-(1-aminoethyl)piperidin-1-yl]-3-cyclohexylpropan-1-one;hydrochloride
CID 119519992
4-(3-cyclohexylpropanoyl)-1,4-diazepane-1-carboxylic acid
CID 67493280
1-[4-(1-aminoethyl)piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 63596026
tert-butyl 4-(3-cyclopentylpropanoyl)piperazine-1-carboxylate
CID 11529681
1-(4-benzhydrylpiperazin-1-yl)-3-cyclohexylpropan-1-one
CID 1328826

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile (CID 63337503) is 2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(C(=O)CCC2CCCCC2)CC1.
What is the InChIKey of 2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile?
The InChIKey is QBEHZSDDCDGICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-14(13-17)18-9-11-19(12-10-18)16(20)8-7-15-5-3-2-4-6-15/h14-15H,2-12H2,1H3.
What are the key properties of 2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile?
2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile has a molecular weight of 277.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 63337503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).