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

C20H21N3O — CID 113080956

IUPAC3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile
SMILESCc1cccc(CC(=O)N2CCN(c3cccc(C#N)c3)CC2)c1
InChIInChI=1S/C20H21N3O/c1-16-4-2-5-17(12-16)14-20(24)23-10-8-22(9-11-23)19-7-3-6-18(13-19)15-21/h2-7,12-13H,8-11,14H2,1H3
InChIKeyJKMQUEQPAQLIJN-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.76
Rot. Bonds3

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

3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile (PubChem CID 113080956) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile
PubChem CID113080956
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile
SMILESCc1cccc(CC(=O)N2CCN(c3cccc(C#N)c3)CC2)c1
InChIInChI=1S/C20H21N3O/c1-16-4-2-5-17(12-16)14-20(24)23-10-8-22(9-11-23)19-7-3-6-18(13-19)15-21/h2-7,12-13H,8-11,14H2,1H3
InChIKeyJKMQUEQPAQLIJN-UHFFFAOYSA-N
XLogP2.76
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080931
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113081387
4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388591
3-[[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
CID 109029354
4-(3-cyanophenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 113111248
2-(3-methylphenyl)-1-[4-[4-(4-methylpiperidin-1-yl)phenyl]piperazin-1-yl]ethanone
CID 113079066
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960
5-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]-1H-pyridin-2-one
CID 110735976
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 17478919
4-(3-cyanophenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113111408
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile (CID 113080956) is 3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile is Cc1cccc(CC(=O)N2CCN(c3cccc(C#N)c3)CC2)c1.
What is the InChIKey of 3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile?
The InChIKey is JKMQUEQPAQLIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-16-4-2-5-17(12-16)14-20(24)23-10-8-22(9-11-23)19-7-3-6-18(13-19)15-21/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile?
3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile has a molecular weight of 319.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 113080956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).