4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile

C20H21N3O — CID 2426903

IUPAC4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile
SMILESCc1cccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1C
InChIInChI=1S/C20H21N3O/c1-15-4-3-5-19(16(15)2)22-10-12-23(13-11-22)20(24)18-8-6-17(14-21)7-9-18/h3-9H,10-13H2,1-2H3
InChIKeyOVDXQONVFFKACY-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.14
Rot. Bonds2

About 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile

4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile (PubChem CID 2426903) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile
PubChem CID2426903
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile
SMILESCc1cccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1C
InChIInChI=1S/C20H21N3O/c1-15-4-3-5-19(16(15)2)22-10-12-23(13-11-22)20(24)18-8-6-17(14-21)7-9-18/h3-9H,10-13H2,1-2H3
InChIKeyOVDXQONVFFKACY-UHFFFAOYSA-N
XLogP3.14
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28722555
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4188285
(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 17478919
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile;hydrochloride
CID 108814619
5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 110693026
4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]benzonitrile
CID 9415484
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 17471283
N-butan-2-yl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzamide
CID 109044078

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile (CID 2426903) is 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile is Cc1cccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1C.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is OVDXQONVFFKACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-15-4-3-5-19(16(15)2)22-10-12-23(13-11-22)20(24)18-8-6-17(14-21)7-9-18/h3-9H,10-13H2,1-2H3.
What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile?
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 319.41 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 2426903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).