4-(3-amino-2-hydroxybenzoyl)-N,N-dimethylpiperazine-1-carboxamide , CAS No.473734-19-9

CAS: 473734-19-9 Cat. No.: A980267 Molecular Weight: 292.330

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)C(=O)N1CCN(CC1)C(=O)C2=C(C(=CC=C2)N)O
• IUPAC Name: 4-(3-amino-2-hydroxybenzoyl)-N,N-dimethylpiperazine-1-carboxamide
• InChIKey: ADYQNDLQXOOBQS-UHFFFAOYSA-N
• INCHI: 1S/C14H20N4O3/c1-16(2)14(21)18-8-6-17(7-9-18)13(20)10-4-3-5-11(15)12(10)19/h3-5,19H,6-9,15H2,1-2H3
• Molecular Weight: 292.330

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Aminosalicylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Aminosalicylic acids and derivatives
• Alternative Parents: Salicylamides Aminobenzamides Piperazine carboxamides Benzamides o-Aminophenols Aniline and substituted anilines Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Tertiary carboxylic acid amides Ureas Tertiary amines Amino acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminosalicylic acid or derivatives - Aminobenzamide - Aminobenzoic acid or derivatives - Salicylamide - Benzamide - Piperazine-1-carboxamide - O-aminophenol - Aminophenol - Benzoyl - Aniline or substituted anilines - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Piperazine - 1,4-diazinane - Tertiary carboxylic acid amide - Vinylogous acid - Urea - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Primary amine - Hydrocarbon derivative - Organooxygen compound - Amine - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminosalicylic acids and derivatives. These are salicylic acids or derivatives carrying an amino group on the benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 292.330 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 292.154 Da
• Monoisotopic Mass: 292.154 Da
• Topological Polar Surface Area: 90.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 394.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1