2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile

C23H27N3O2 — CID 25095501

IUPAC2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
SMILESCCCCOc1ccc(CC(=O)N2CCN(c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C23H27N3O2/c1-2-3-16-28-21-10-8-19(9-11-21)17-23(27)26-14-12-25(13-15-26)22-7-5-4-6-20(22)18-24/h4-11H,2-3,12-17H2,1H3
InChIKeyQBWYIZWEWVRNIA-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.63
Rot. Bonds7

About 2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile

2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile (PubChem CID 25095501) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
PubChem CID25095501
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile
SMILESCCCCOc1ccc(CC(=O)N2CCN(c3ccccc3C#N)CC2)cc1
InChIInChI=1S/C23H27N3O2/c1-2-3-16-28-21-10-8-19(9-11-21)17-23(27)26-14-12-25(13-15-26)22-7-5-4-6-20(22)18-24/h4-11H,2-3,12-17H2,1H3
InChIKeyQBWYIZWEWVRNIA-UHFFFAOYSA-N
XLogP3.63
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]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

2-(4-pentanoylpiperazin-1-yl)benzonitrile
CID 113080796
2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080843
4-butoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 22775492
2-(4-methoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 8910906
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
butyl 2-[4-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]phenoxy]acetate
CID 18918470
1-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 113077436
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493
(2S,3R)-3-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-(4-ethoxyphenyl)-N,2-dihydroxyhexanamide
CID 87360001
2-(4-ethoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 52892178
4-(2-cyanophenyl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 113112174

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile (CID 25095501) is 2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile is CCCCOc1ccc(CC(=O)N2CCN(c3ccccc3C#N)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile?
The InChIKey is QBWYIZWEWVRNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-2-3-16-28-21-10-8-19(9-11-21)17-23(27)26-14-12-25(13-15-26)22-7-5-4-6-20(22)18-24/h4-11H,2-3,12-17H2,1H3.
What are the key properties of 2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile?
2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile has a molecular weight of 377.49 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-butoxyphenyl)acetyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 25095501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).