4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide

C17H17N3O — CID 107804479

IUPAC4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CNc1cccc(C)c1C#N
InChIInChI=1S/C17H17N3O/c1-11-4-3-5-16(15(11)9-18)20-10-14-7-6-13(17(19)21)8-12(14)2/h3-8,20H,10H2,1-2H3,(H2,19,21)
InChIKeyFFZRSIWRENVJPU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.89
Rot. Bonds4

About 4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide

4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide (PubChem CID 107804479) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide
PubChem CID107804479
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CNc1cccc(C)c1C#N
InChIInChI=1S/C17H17N3O/c1-11-4-3-5-16(15(11)9-18)20-10-14-7-6-13(17(19)21)8-12(14)2/h3-8,20H,10H2,1-2H3,(H2,19,21)
InChIKeyFFZRSIWRENVJPU-UHFFFAOYSA-N
XLogP2.89
TPSA78.91 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 ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(2-cyano-3-methylanilino)methyl]benzamide
CID 107804640
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 107803442
4-[(4-bromo-2-cyanoanilino)methyl]-3-methylbenzamide
CID 114480636
4-(anilinomethyl)-3-methylbenzamide
CID 114479545
4-[(3-iodoanilino)methyl]-3-methylbenzamide
CID 114479793
2-[(2,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107802963
4-[[2-(methoxymethyl)anilino]methyl]-3-methylbenzamide
CID 114480071
3-methyl-4-[(3-methylanilino)methyl]benzamide
CID 114479536
3-chloro-4-[(2-methylanilino)methyl]benzamide
CID 102663959
4-[(4-cyano-2-methylphenyl)methylamino]benzamide
CID 114479640
5-[(2-cyano-3-methylanilino)methyl]thiophene-3-carboxylic acid
CID 107803006
4-[(2-cyano-3-fluoroanilino)methyl]benzamide
CID 43399540

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide?
The IUPAC name of 4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide (CID 107804479) is 4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide.
What is the SMILES notation for 4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide?
The canonical SMILES for 4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1CNc1cccc(C)c1C#N.
What is the InChIKey of 4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide?
The InChIKey is FFZRSIWRENVJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-11-4-3-5-16(15(11)9-18)20-10-14-7-6-13(17(19)21)8-12(14)2/h3-8,20H,10H2,1-2H3,(H2,19,21).
What are the key properties of 4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide?
4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-3-methylanilino)methyl]-3-methylbenzamide is sourced from PubChem (CID 107804479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).