4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile

C21H23N3O — CID 31946879

IUPAC4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H23N3O/c22-16-19-8-6-18(7-9-19)10-11-21(25)24-14-12-23(13-15-24)17-20-4-2-1-3-5-20/h1-9H,10-15,17H2
InChIKeyAVCPERRGEXZOIG-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.84
Rot. Bonds5

About 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile

4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile (PubChem CID 31946879) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
PubChem CID31946879
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
SMILESN#Cc1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H23N3O/c22-16-19-8-6-18(7-9-19)10-11-21(25)24-14-12-23(13-15-24)17-20-4-2-1-3-5-20/h1-9H,10-15,17H2
InChIKeyAVCPERRGEXZOIG-UHFFFAOYSA-N
XLogP2.84
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 31948057
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
N-(2-cyanoethyl)-4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515812
4-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]methyl]benzonitrile
CID 18111020
4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 27755112
4-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]benzonitrile
CID 75127203
N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 27755996
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
1-(4-benzylpiperazin-1-yl)-3-(2,6-dichlorophenyl)propan-1-one
CID 100600205
1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile (CID 31946879) is 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile is N#Cc1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile?
The InChIKey is AVCPERRGEXZOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c22-16-19-8-6-18(7-9-19)10-11-21(25)24-14-12-23(13-15-24)17-20-4-2-1-3-5-20/h1-9H,10-15,17H2.
What are the key properties of 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile?
4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile is sourced from PubChem (CID 31946879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).