1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide

C16H21N3O — CID 106150947

IUPAC1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(Cc2ccc(C#N)cc2C)C1
InChIInChI=1S/C16H21N3O/c1-12-8-13(9-17)4-5-14(12)10-19-7-6-16(2,11-19)15(20)18-3/h4-5,8H,6-7,10-11H2,1-3H3,(H,18,20)
InChIKeyQSDKWLJGBIOBTK-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.82
Rot. Bonds3

About 1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide

1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106150947) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106150947
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(Cc2ccc(C#N)cc2C)C1
InChIInChI=1S/C16H21N3O/c1-12-8-13(9-17)4-5-14(12)10-19-7-6-16(2,11-19)15(20)18-3/h4-5,8H,6-7,10-11H2,1-3H3,(H,18,20)
InChIKeyQSDKWLJGBIOBTK-UHFFFAOYSA-N
XLogP1.82
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-hydroxy-3-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151899
1-(2-amino-5-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317647
2-fluoro-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 106318976
1-[2-(4-cyanophenyl)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151787
5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
CID 106318975
3-methyl-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzonitrile
CID 102743866
1-[(5-amino-2-chlorophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317846
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
1-[(2-bromo-5-methoxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151916
3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 102665555
1-[4-(hydroxymethyl)-3-methylphenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318999
N,3-dimethyl-1-[2-(2-methylphenyl)-2-oxoethyl]pyrrolidine-3-carboxamide
CID 106319127

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide (CID 106150947) is 1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide is CNC(=O)C1(C)CCN(Cc2ccc(C#N)cc2C)C1.
What is the InChIKey of 1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is QSDKWLJGBIOBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-8-13(9-17)4-5-14(12)10-19-7-6-16(2,11-19)15(20)18-3/h4-5,8H,6-7,10-11H2,1-3H3,(H,18,20).
What are the key properties of 1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide?
1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106150947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).