2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile

C15H27N3 — CID 86788865

IUPAC2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile
SMILESCCC1CCCC(CN2CCN(CC#N)CC2)C1
InChIInChI=1S/C15H27N3/c1-2-14-4-3-5-15(12-14)13-18-10-8-17(7-6-16)9-11-18/h14-15H,2-5,7-13H2,1H3
InChIKeyNSRJMPYFDGRBMZ-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.34
Rot. Bonds4

About 2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile

2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile (PubChem CID 86788865) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile
PubChem CID86788865
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile
SMILESCCC1CCCC(CN2CCN(CC#N)CC2)C1
InChIInChI=1S/C15H27N3/c1-2-14-4-3-5-15(12-14)13-18-10-8-17(7-6-16)9-11-18/h14-15H,2-5,7-13H2,1H3
InChIKeyNSRJMPYFDGRBMZ-UHFFFAOYSA-N
XLogP2.34
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile (CID 86788865) is 2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile is CCC1CCCC(CN2CCN(CC#N)CC2)C1.
What is the InChIKey of 2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile?
The InChIKey is NSRJMPYFDGRBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-2-14-4-3-5-15(12-14)13-18-10-8-17(7-6-16)9-11-18/h14-15H,2-5,7-13H2,1H3.
What are the key properties of 2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile?
2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile has a molecular weight of 249.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-ethylcyclohexyl)methyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 86788865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).