(3-Amino-2-hydroxyphenyl)(4-phenylpiperazin-1-yl)methanone , CAS No.473734-14-4

CAS: 473734-14-4 Cat. No.: A1300068 Molecular Weight: 297.35

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=CC=C2)C(=O)C3=C(C(=CC=C3)N)O
• IUPAC Name: (3-amino-2-hydroxyphenyl)-(4-phenylpiperazin-1-yl)methanone
• InChIKey: NAIBUYFTIYYWTG-UHFFFAOYSA-N
• INCHI: 1S/C17H19N3O2/c18-15-8-4-7-14(16(15)21)17(22)20-11-9-19(10-12-20)13-5-2-1-3-6-13/h1-8,21H,9-12,18H2
• Molecular Weight: 297.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Aminosalicylic acids and derivatives Salicylamides Aminobenzamides Benzamides o-Aminophenols Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Aminosalicylic acid or derivatives - Aminobenzamide - Aminobenzoic acid or derivatives - Salicylic acid or derivatives - Salicylamide - Benzamide - Benzoic acid or derivatives - O-aminophenol - Aminophenol - Aniline or substituted anilines - Dialkylarylamine - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Vinylogous acid - Carboxamide group - Amino acid or derivatives - Tertiary amine - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 297.350 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 297.148 Da
• Monoisotopic Mass: 297.148 Da
• Topological Polar Surface Area: 69.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 376.000
• 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