3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide

C17H17N3O — CID 33008844

IUPAC3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(NCc2ccccc2C#N)c1
InChIInChI=1S/C17H17N3O/c1-12-7-8-13(17(21)19-2)9-16(12)20-11-15-6-4-3-5-14(15)10-18/h3-9,20H,11H2,1-2H3,(H,19,21)
InChIKeyXSCFMDWBIYIRAS-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.84
Rot. Bonds4

About 3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide

3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide (PubChem CID 33008844) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide
PubChem CID33008844
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(NCc2ccccc2C#N)c1
InChIInChI=1S/C17H17N3O/c1-12-7-8-13(17(21)19-2)9-16(12)20-11-15-6-4-3-5-14(15)10-18/h3-9,20H,11H2,1-2H3,(H,19,21)
InChIKeyXSCFMDWBIYIRAS-UHFFFAOYSA-N
XLogP2.84
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 43432295
3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide
CID 43726891
3-[(2-cyanophenyl)methylamino]-4-methylbenzenesulfonamide
CID 107935920
3-[(2-hydroxy-5-methylphenyl)methylamino]-N,4-dimethylbenzamide
CID 63324723
4-[(2-bromophenyl)methylamino]-N,3-dimethylbenzamide
CID 43740131
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
3-[(5-bromo-2-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 43726850
3-(2,2-dimethylpropylamino)-N,4-dimethylbenzamide
CID 61325560
3-[(3-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 33008607
3-[[2-(2-chlorophenyl)acetyl]amino]-N,4-dimethylbenzamide
CID 39132668
2-[(5-cyano-2-methylanilino)methyl]benzamide
CID 62103575

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide (CID 33008844) is 3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(NCc2ccccc2C#N)c1.
What is the InChIKey of 3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide?
The InChIKey is XSCFMDWBIYIRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12-7-8-13(17(21)19-2)9-16(12)20-11-15-6-4-3-5-14(15)10-18/h3-9,20H,11H2,1-2H3,(H,19,21).
What are the key properties of 3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide?
3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide is sourced from PubChem (CID 33008844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).