3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile

C20H20N2O — CID 86951387

IUPAC3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESCc1cc(C)cc(C2CCCN2C(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C20H20N2O/c1-14-9-15(2)11-18(10-14)19-7-4-8-22(19)20(23)17-6-3-5-16(12-17)13-21/h3,5-6,9-12,19H,4,7-8H2,1-2H3
InChIKeyUQYFQPAGZDLAPS-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.15
Rot. Bonds2

About 3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile

3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 86951387) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile
PubChem CID86951387
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile
SMILESCc1cc(C)cc(C2CCCN2C(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C20H20N2O/c1-14-9-15(2)11-18(10-14)19-7-4-8-22(19)20(23)17-6-3-5-16(12-17)13-21/h3,5-6,9-12,19H,4,7-8H2,1-2H3
InChIKeyUQYFQPAGZDLAPS-UHFFFAOYSA-N
XLogP4.15
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]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

3-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 51926331
3-[2-(1H-pyrrol-2-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 47176526
3-(2,3-dimethylpiperidine-1-carbonyl)benzonitrile
CID 62125197
[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 86951452
3-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 95303105
3-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]benzonitrile
CID 129428393
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
3-(2-formylpyrrolidine-1-carbonyl)benzonitrile
CID 146357937
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 102557213
3-[(2R)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 97011039
3-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]benzonitrile
CID 97011040

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile (CID 86951387) is 3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile is Cc1cc(C)cc(C2CCCN2C(=O)c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is UQYFQPAGZDLAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-14-9-15(2)11-18(10-14)19-7-4-8-22(19)20(23)17-6-3-5-16(12-17)13-21/h3,5-6,9-12,19H,4,7-8H2,1-2H3.
What are the key properties of 3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile?
3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 304.39 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylphenyl)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 86951387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).