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

C17H17N3O — CID 43726891

IUPAC3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(NCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H17N3O/c1-12-6-7-15(17(21)19-2)9-16(12)20-11-14-5-3-4-13(8-14)10-18/h3-9,20H,11H2,1-2H3,(H,19,21)
InChIKeyAVQGLWNZXSVBMK-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.84
Rot. Bonds4

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

3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide (PubChem CID 43726891) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide
PubChem CID43726891
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(NCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H17N3O/c1-12-6-7-15(17(21)19-2)9-16(12)20-11-14-5-3-4-13(8-14)10-18/h3-9,20H,11H2,1-2H3,(H,19,21)
InChIKeyAVQGLWNZXSVBMK-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

4-[(3-cyanophenyl)methylamino]-N-methylbenzamide
CID 43231738
3-[(3-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 33008607
3-[(2-bromo-4-cyanoanilino)methyl]-N-methylbenzamide
CID 133409033
3-[(2-cyanophenyl)methylamino]-N,4-dimethylbenzamide
CID 33008844
3-[(5-bromo-2-methylanilino)methyl]benzonitrile
CID 43729513
N-[(3-cyanophenyl)methyl]-4-hydroxy-3-methylbenzamide
CID 103951763
N,4-dimethyl-3-(thiophen-3-ylmethylamino)benzamide
CID 43726886
3-[(3-cyanophenyl)methylamino]-4-methoxybenzamide
CID 43735340
4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide
CID 63357613
3-[2-[[N-[(3-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633924
3-amino-4-[(3-cyanophenyl)methylamino]benzamide
CID 62312022
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide (CID 43726891) is 3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(NCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide?
The InChIKey is AVQGLWNZXSVBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12-6-7-15(17(21)19-2)9-16(12)20-11-14-5-3-4-13(8-14)10-18/h3-9,20H,11H2,1-2H3,(H,19,21).
What are the key properties of 3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide?
3-[(3-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-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide is sourced from PubChem (CID 43726891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).