4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile

C22H25N3O — CID 31948057

IUPAC4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
SMILESCc1ccccc1CN1CCN(C(=O)CCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H25N3O/c1-18-4-2-3-5-21(18)17-24-12-14-25(15-13-24)22(26)11-10-19-6-8-20(16-23)9-7-19/h2-9H,10-15,17H2,1H3
InChIKeyDJHBNTJNPRSIBS-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.14
Rot. Bonds5

About 4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile

4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile (PubChem CID 31948057) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
PubChem CID31948057
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
SMILESCc1ccccc1CN1CCN(C(=O)CCc2ccc(C#N)cc2)CC1
InChIInChI=1S/C22H25N3O/c1-18-4-2-3-5-21(18)17-24-12-14-25(15-13-24)22(26)11-10-19-6-8-20(16-23)9-7-19/h2-9H,10-15,17H2,1H3
InChIKeyDJHBNTJNPRSIBS-UHFFFAOYSA-N
XLogP3.14
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]benzonitrile
CID 31946879
4-[3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 134042337
4-[[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 27755112
4-[[4-[3-(2,3-dimethylphenoxy)propanoyl]piperazin-1-yl]methyl]benzonitrile
CID 31990851
N-cyclopropyl-4-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide
CID 38987723
4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388591
N-(2-cyanoethyl)-4-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-4-oxo-N-phenylbutanamide
CID 56515812
2-(4-methoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 110398838
4-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 32772147
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
2-(2-methylphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 60613987

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile?
The IUPAC name of 4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile (CID 31948057) is 4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile.
What is the SMILES notation for 4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile?
The canonical SMILES for 4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile is Cc1ccccc1CN1CCN(C(=O)CCc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile?
The InChIKey is DJHBNTJNPRSIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-18-4-2-3-5-21(18)17-24-12-14-25(15-13-24)22(26)11-10-19-6-8-20(16-23)9-7-19/h2-9H,10-15,17H2,1H3.
What are the key properties of 4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile?
4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile has a molecular weight of 347.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile is sourced from PubChem (CID 31948057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).