3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile

C18H18ClN3 — CID 571813

IUPAC3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C18H18ClN3/c19-18-12-15(13-20)6-7-16(18)14-21-8-10-22(11-9-21)17-4-2-1-3-5-17/h1-7,12H,8-11,14H2
InChIKeyACBNMARLDLXIJT-UHFFFAOYSA-N
MW311.82 g/mol
LogP3.53
Rot. Bonds3

About 3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile

3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 571813) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is 3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
PubChem CID571813
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C18H18ClN3/c19-18-12-15(13-20)6-7-16(18)14-21-8-10-22(11-9-21)17-4-2-1-3-5-17/h1-7,12H,8-11,14H2
InChIKeyACBNMARLDLXIJT-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile (CID 571813) is 3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCN(c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is ACBNMARLDLXIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3/c19-18-12-15(13-20)6-7-16(18)14-21-8-10-22(11-9-21)17-4-2-1-3-5-17/h1-7,12H,8-11,14H2.
What are the key properties of 3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile?
3-chloro-4-[(4-phenylpiperazin-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 3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 571813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).