4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile

C18H18ClN3 — CID 8704641

IUPAC4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C18H18ClN3/c19-17-3-1-2-4-18(17)22-11-9-21(10-12-22)14-16-7-5-15(13-20)6-8-16/h1-8H,9-12,14H2
InChIKeyCOONVAASQINFCL-UHFFFAOYSA-N
MW311.82 g/mol
LogP3.53
Rot. Bonds3

About 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 8704641) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID8704641
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C18H18ClN3/c19-17-3-1-2-4-18(17)22-11-9-21(10-12-22)14-16-7-5-15(13-20)6-8-16/h1-8H,9-12,14H2
InChIKeyCOONVAASQINFCL-UHFFFAOYSA-N
XLogP3.53
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile (CID 8704641) is 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1.
What is the InChIKey of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is COONVAASQINFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3/c19-17-3-1-2-4-18(17)22-11-9-21(10-12-22)14-16-7-5-15(13-20)6-8-16/h1-8H,9-12,14H2.
What are the key properties of 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 311.82 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8704641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).