4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide

C16H16N4O — CID 63357613

IUPAC4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide
SMILESCNC(=O)c1ccc(N)c(Nc2cc(C#N)ccc2C)c1
InChIInChI=1S/C16H16N4O/c1-10-3-4-11(9-17)7-14(10)20-15-8-12(16(21)19-2)5-6-13(15)18/h3-8,20H,18H2,1-2H3,(H,19,21)
InChIKeyDJDMVUYDWIUQRQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.55
Rot. Bonds3

About 4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide

4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide (PubChem CID 63357613) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide.

Molecular Properties

Compound Name4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide
PubChem CID63357613
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide
SMILESCNC(=O)c1ccc(N)c(Nc2cc(C#N)ccc2C)c1
InChIInChI=1S/C16H16N4O/c1-10-3-4-11(9-17)7-14(10)20-15-8-12(16(21)19-2)5-6-13(15)18/h3-8,20H,18H2,1-2H3,(H,19,21)
InChIKeyDJDMVUYDWIUQRQ-UHFFFAOYSA-N
XLogP2.55
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(2,5-dimethylanilino)benzonitrile
CID 104711457
3-(2-amino-5-bromoanilino)-4-methylbenzonitrile
CID 65342835
4-amino-3-[2-methyl-5-(trifluoromethyl)anilino]benzonitrile
CID 104712103
4-amino-3-(2,5-difluoro-4-methylanilino)-N-methylbenzamide
CID 103584458
4-amino-3-cyano-N-methylbenzamide
CID 68880969
3-[(3-cyanophenyl)methylamino]-N,4-dimethylbenzamide
CID 43726891
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466
4-amino-3-(2-bromo-4-cyanoanilino)benzamide
CID 107787252
methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate
CID 62103784
N-(5-cyano-2-methylphenyl)-3-fluoro-4-methylbenzamide
CID 47475953
N-(2-amino-4-cyanophenyl)-3-fluoro-4-methylbenzamide
CID 78965367
4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile
CID 115127224

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide?
The IUPAC name of 4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide (CID 63357613) is 4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide.
What is the SMILES notation for 4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide?
The canonical SMILES for 4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide is CNC(=O)c1ccc(N)c(Nc2cc(C#N)ccc2C)c1.
What is the InChIKey of 4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide?
The InChIKey is DJDMVUYDWIUQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-10-3-4-11(9-17)7-14(10)20-15-8-12(16(21)19-2)5-6-13(15)18/h3-8,20H,18H2,1-2H3,(H,19,21).
What are the key properties of 4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide?
4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide has a molecular weight of 280.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(5-cyano-2-methylanilino)-N-methylbenzamide is sourced from PubChem (CID 63357613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).