2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride

C25H40ClN3 — CID 140511840

IUPAC2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride
SMILESCCC(C#N)CN1CCN(c2ccccc2C2(C)CCC(C)(C)CC2C)CC1.Cl
InChIInChI=1S/C25H39N3.ClH/c1-6-21(18-26)19-27-13-15-28(16-14-27)23-10-8-7-9-22(23)25(5)12-11-24(3,4)17-20(25)2;/h7-10,20-21H,6,11-17,19H2,1-5H3;1H
InChIKeyAHFDUWSDLPKXBI-UHFFFAOYSA-N
MW418.07 g/mol
LogP5.88
Rot. Bonds5

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

2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride (PubChem CID 140511840) has the molecular formula C25H40ClN3 and a molecular weight of 418.07 g/mol. Its IUPAC name is 2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride.

Molecular Properties

Compound Name2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride
PubChem CID140511840
Molecular FormulaC25H40ClN3
Molecular Weight418.07 g/mol
Exact Mass417.29
IUPAC Name2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride
SMILESCCC(C#N)CN1CCN(c2ccccc2C2(C)CCC(C)(C)CC2C)CC1.Cl
InChIInChI=1S/C25H39N3.ClH/c1-6-21(18-26)19-27-13-15-28(16-14-27)23-10-8-7-9-22(23)25(5)12-11-24(3,4)17-20(25)2;/h7-10,20-21H,6,11-17,19H2,1-5H3;1H
InChIKeyAHFDUWSDLPKXBI-UHFFFAOYSA-N
XLogP5.88
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.07
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride with MolForge

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Related Compounds

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CID 154412
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CID 1376387
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CID 2845779
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CID 2845633
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CID 9797161
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CID 9901646
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CID 18613655
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CID 25005670
CID 25005670

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride?
The IUPAC name of 2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride (CID 140511840) is 2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride.
What is the SMILES notation for 2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride?
The canonical SMILES for 2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride is CCC(C#N)CN1CCN(c2ccccc2C2(C)CCC(C)(C)CC2C)CC1.Cl.
What is the InChIKey of 2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride?
The InChIKey is AHFDUWSDLPKXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3.ClH/c1-6-21(18-26)19-27-13-15-28(16-14-27)23-10-8-7-9-22(23)25(5)12-11-24(3,4)17-20(25)2;/h7-10,20-21H,6,11-17,19H2,1-5H3;1H.
What are the key properties of 2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride?
2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride has a molecular weight of 418.07 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(1,2,4,4-tetramethylcyclohexyl)phenyl]piperazin-1-yl]methyl]butanenitrile;hydrochloride is sourced from PubChem (CID 140511840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).