3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid

C16H16N2O3 — CID 63117351

IUPAC3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)O)cc2N)cc1C
InChIInChI=1S/C16H16N2O3/c1-9-3-4-11(7-10(9)2)15(19)18-14-6-5-12(16(20)21)8-13(14)17/h3-8H,17H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUJFPZZPQHXHFEC-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.84
Rot. Bonds3

About 3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid

3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid (PubChem CID 63117351) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid
PubChem CID63117351
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)O)cc2N)cc1C
InChIInChI=1S/C16H16N2O3/c1-9-3-4-11(7-10(9)2)15(19)18-14-6-5-12(16(20)21)8-13(14)17/h3-8H,17H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyUJFPZZPQHXHFEC-UHFFFAOYSA-N
XLogP2.84
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-amino-3-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 63188517
3-amino-4-[(4-methoxybenzoyl)amino]benzoic acid
CID 63117294
sodium;3-amino-4-methylbenzoic acid;3,4-dimethylbenzoic acid;hydroxide
CID 161106922
N-(2-amino-4,5-dimethylphenyl)-4-fluoro-3-methylbenzamide
CID 63209761
3-amino-4-[(5-bromo-4-methylthiophene-2-carbonyl)amino]benzoic acid
CID 79981305
3-methyl-4-[(4-methylbenzoyl)amino]benzoic acid
CID 16777399
N-(6-amino-1,3-benzodioxol-5-yl)-3,4-dimethylbenzamide
CID 43548296
3-[(4-hydroxy-3-methylbenzoyl)amino]-4-methylbenzoic acid
CID 107674655
4-[(4-amino-3-fluorobenzoyl)amino]-3-fluorobenzoic acid
CID 63189025
3-amino-4-[(2,6-dihydroxybenzoyl)amino]benzoic acid
CID 107687661
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]benzoic acid
CID 63209943

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid (CID 63117351) is 3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2N)cc1C.
What is the InChIKey of 3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid?
The InChIKey is UJFPZZPQHXHFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-9-3-4-11(7-10(9)2)15(19)18-14-6-5-12(16(20)21)8-13(14)17/h3-8H,17H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid?
3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 63117351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).