2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile

C15H17ClN4 — CID 63343668

IUPAC2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
SMILESCCC(C#N)N1CCN(c2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C15H17ClN4/c1-2-13(11-18)19-5-7-20(8-6-19)14-4-3-12(10-17)15(16)9-14/h3-4,9,13H,2,5-8H2,1H3
InChIKeyFLYLCWFBPWWZOY-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.64
Rot. Bonds3

About 2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile

2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile (PubChem CID 63343668) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
PubChem CID63343668
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile
SMILESCCC(C#N)N1CCN(c2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C15H17ClN4/c1-2-13(11-18)19-5-7-20(8-6-19)14-4-3-12(10-17)15(16)9-14/h3-4,9,13H,2,5-8H2,1H3
InChIKeyFLYLCWFBPWWZOY-UHFFFAOYSA-N
XLogP2.64
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile 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-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile (CID 63343668) is 2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile is CCC(C#N)N1CCN(c2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile?
The InChIKey is FLYLCWFBPWWZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-2-13(11-18)19-5-7-20(8-6-19)14-4-3-12(10-17)15(16)9-14/h3-4,9,13H,2,5-8H2,1H3.
What are the key properties of 2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile?
2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile has a molecular weight of 288.78 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(1-cyanopropyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 63343668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).