5-benzyl-2-piperazin-1-ylbenzonitrile

C18H19N3 — CID 67676731

IUPAC5-benzyl-2-piperazin-1-ylbenzonitrile
SMILESN#Cc1cc(Cc2ccccc2)ccc1N1CCNCC1
InChIInChI=1S/C18H19N3/c19-14-17-13-16(12-15-4-2-1-3-5-15)6-7-18(17)21-10-8-20-9-11-21/h1-7,13,20H,8-12H2
InChIKeySQWGPAJESXKTBG-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.56
Rot. Bonds3

About 5-benzyl-2-piperazin-1-ylbenzonitrile

5-benzyl-2-piperazin-1-ylbenzonitrile (PubChem CID 67676731) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 5-benzyl-2-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-benzyl-2-piperazin-1-ylbenzonitrile
PubChem CID67676731
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name5-benzyl-2-piperazin-1-ylbenzonitrile
SMILESN#Cc1cc(Cc2ccccc2)ccc1N1CCNCC1
InChIInChI=1S/C18H19N3/c19-14-17-13-16(12-15-4-2-1-3-5-15)6-7-18(17)21-10-8-20-9-11-21/h1-7,13,20H,8-12H2
InChIKeySQWGPAJESXKTBG-UHFFFAOYSA-N
XLogP2.56
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-piperazin-1-ylbenzonitrile?
The IUPAC name of 5-benzyl-2-piperazin-1-ylbenzonitrile (CID 67676731) is 5-benzyl-2-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 5-benzyl-2-piperazin-1-ylbenzonitrile?
The canonical SMILES for 5-benzyl-2-piperazin-1-ylbenzonitrile is N#Cc1cc(Cc2ccccc2)ccc1N1CCNCC1.
What is the InChIKey of 5-benzyl-2-piperazin-1-ylbenzonitrile?
The InChIKey is SQWGPAJESXKTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c19-14-17-13-16(12-15-4-2-1-3-5-15)6-7-18(17)21-10-8-20-9-11-21/h1-7,13,20H,8-12H2.
What are the key properties of 5-benzyl-2-piperazin-1-ylbenzonitrile?
5-benzyl-2-piperazin-1-ylbenzonitrile has a molecular weight of 277.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 67676731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).