3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide - ≥90% , CAS No.303150-61-0

CAS: 303150-61-0 Cat. No.: C955862 Molecular Weight: 329.83 PubChem CID: 952375

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)Cl
• IUPAC Name: 3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
• InChIKey: ZHWXAVQKVRCUHN-UHFFFAOYSA-N
• INCHI: 1S/C18H20ClN3O/c1-21-9-11-22(12-10-21)17-7-5-16(6-8-17)20-18(23)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3,(H,20,23)
• Isomeric SMILES: CN1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)Cl
• PubChem CID: 952375
• Molecular Weight: 329.83

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenylpiperazines N-arylpiperazines 3-halobenzoic acids and derivatives Benzamides Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives N-methylpiperazines Chlorobenzenes Aryl chlorides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Phenylpiperazine - N-arylpiperazine - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Tertiary aliphatic/aromatic amine - Benzoyl - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - N-methylpiperazine - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Piperazine - 1,4-diazinane - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 329.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 329.129 Da
• Monoisotopic Mass: 329.129 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 390.000
• 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