4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile

C19H18ClN3O — CID 667261

IUPAC4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C19H18ClN3O/c20-18-12-15(13-21)6-7-17(18)14-22-8-10-23(11-9-22)19(24)16-4-2-1-3-5-16/h1-7,12H,8-11,14H2
InChIKeyLBPXWCGVFLGMMF-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.17
Rot. Bonds3

About 4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile

4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile (PubChem CID 667261) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is 4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile
PubChem CID667261
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C19H18ClN3O/c20-18-12-15(13-21)6-7-17(18)14-22-8-10-23(11-9-22)19(24)16-4-2-1-3-5-16/h1-7,12H,8-11,14H2
InChIKeyLBPXWCGVFLGMMF-UHFFFAOYSA-N
XLogP3.17
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile (CID 667261) is 4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile is N#Cc1ccc(CN2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of 4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile?
The InChIKey is LBPXWCGVFLGMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O/c20-18-12-15(13-21)6-7-17(18)14-22-8-10-23(11-9-22)19(24)16-4-2-1-3-5-16/h1-7,12H,8-11,14H2.
What are the key properties of 4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile?
4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile has a molecular weight of 339.83 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzoylpiperazin-1-yl)methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 667261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).