3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile

C20H29N3 — CID 166832836

IUPAC3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile
SMILESCC1CCC(CCN2CCN(c3cccc(C#N)c3)CC2)CC1
InChIInChI=1S/C20H29N3/c1-17-5-7-18(8-6-17)9-10-22-11-13-23(14-12-22)20-4-2-3-19(15-20)16-21/h2-4,15,17-18H,5-14H2,1H3
InChIKeyFVZCMRWPMSWSPI-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.90
Rot. Bonds4

About 3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile

3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile (PubChem CID 166832836) has the molecular formula C20H29N3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile
PubChem CID166832836
Molecular FormulaC20H29N3
Molecular Weight311.47 g/mol
Exact Mass311.24
IUPAC Name3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile
SMILESCC1CCC(CCN2CCN(c3cccc(C#N)c3)CC2)CC1
InChIInChI=1S/C20H29N3/c1-17-5-7-18(8-6-17)9-10-22-11-13-23(14-12-22)20-4-2-3-19(15-20)16-21/h2-4,15,17-18H,5-14H2,1H3
InChIKeyFVZCMRWPMSWSPI-UHFFFAOYSA-N
XLogP3.90
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(4-ethylpiperazin-1-yl)benzonitrile
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1-(2-cyclohexylethyl)-4-(3-methylphenyl)piperazine
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CID 171327434
3-(3-aminopyrrolidin-1-yl)benzonitrile
CID 62068386
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412
3-[4-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 102816688
4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexan-1-amine
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CID 118481083

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile (CID 166832836) is 3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile is CC1CCC(CCN2CCN(c3cccc(C#N)c3)CC2)CC1.
What is the InChIKey of 3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is FVZCMRWPMSWSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3/c1-17-5-7-18(8-6-17)9-10-22-11-13-23(14-12-22)20-4-2-3-19(15-20)16-21/h2-4,15,17-18H,5-14H2,1H3.
What are the key properties of 3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile?
3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 311.47 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 166832836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).