2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile

C25H39N3 — CID 23142337

IUPAC2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile
SMILESCCC(C#N)CN1CCN(c2ccccc2C2CC(C)(C)CC(C)(C)C2)CC1
InChIInChI=1S/C25H39N3/c1-6-20(17-26)18-27-11-13-28(14-12-27)23-10-8-7-9-22(23)21-15-24(2,3)19-25(4,5)16-21/h7-10,20-21H,6,11-16,18-19H2,1-5H3
InChIKeyOOFUPZNGGVTVTK-UHFFFAOYSA-N
MW381.61 g/mol
LogP5.68
Rot. Bonds5

About 2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile

2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile (PubChem CID 23142337) has the molecular formula C25H39N3 and a molecular weight of 381.61 g/mol. Its IUPAC name is 2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile
PubChem CID23142337
Molecular FormulaC25H39N3
Molecular Weight381.61 g/mol
Exact Mass381.31
IUPAC Name2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile
SMILESCCC(C#N)CN1CCN(c2ccccc2C2CC(C)(C)CC(C)(C)C2)CC1
InChIInChI=1S/C25H39N3/c1-6-20(17-26)18-27-11-13-28(14-12-27)23-10-8-7-9-22(23)21-15-24(2,3)19-25(4,5)16-21/h7-10,20-21H,6,11-16,18-19H2,1-5H3
InChIKeyOOFUPZNGGVTVTK-UHFFFAOYSA-N
XLogP5.68
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.61
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-pentyl-4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 23142693
2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride
CID 140511840
1-propan-2-yl-4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine
CID 23141814
1-(cyclohexylmethyl)-4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23142968
1-butyl-4-[2-(3,3,4,4-tetramethylcyclopentyl)phenyl]piperazine
CID 11198672
cis-(1R,2R)-N,N-dimethyl-2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]cyclopropane-1-carboxamide
CID 69231285
1-[4-methyl-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine
CID 11245244
1-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine
CID 23142557
1-(2-cycloheptylphenyl)-4-(2-methylpropyl)piperazine
CID 23143134
2-[3-(4-butylpiperazin-1-yl)-4-(3,3,5,5-tetramethylcyclohexyl)phenoxy]acetonitrile
CID 58767790
1-butyl-4-[5-fluoro-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazine;hydrochloride
CID 23141599
1-[4-(fluoromethyl)-2-(3,3,5,5-tetramethylcyclohexyl)phenyl]-4-propylpiperazine;hydrochloride
CID 23142878

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile?
The IUPAC name of 2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile (CID 23142337) is 2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile.
What is the SMILES notation for 2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile?
The canonical SMILES for 2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile is CCC(C#N)CN1CCN(c2ccccc2C2CC(C)(C)CC(C)(C)C2)CC1.
What is the InChIKey of 2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile?
The InChIKey is OOFUPZNGGVTVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3/c1-6-20(17-26)18-27-11-13-28(14-12-27)23-10-8-7-9-22(23)21-15-24(2,3)19-25(4,5)16-21/h7-10,20-21H,6,11-16,18-19H2,1-5H3.
What are the key properties of 2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile?
2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile has a molecular weight of 381.61 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(3,3,5,5-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile is sourced from PubChem (CID 23142337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).