4-(4-Methylphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid , CAS No.329078-79-7

CAS: 329078-79-7 Cat. No.: M938454 Molecular Weight: 290.36 PubChem CID: 4337376

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(=O)CC(C(=O)O)N2CCN(CC2)C
• IUPAC Name: 4-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
• InChIKey: NBPMIMJYCWLXKS-UHFFFAOYSA-N
• INCHI: 1S/C16H22N2O3/c1-12-3-5-13(6-4-12)15(19)11-14(16(20)21)18-9-7-17(2)8-10-18/h3-6,14H,7-11H2,1-2H3,(H,20,21)
• Isomeric SMILES: CC1=CC=C(C=C1)C(=O)CC(C(=O)O)N2CCN(CC2)C
• PubChem CID: 4337376
• Molecular Weight: 290.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Alpha amino acids Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Toluenes N-methylpiperazines Beta-amino ketones Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Alpha-amino acid - Alpha-amino acid or derivatives - Benzoyl - Gamma-keto acid - Aryl alkyl ketone - Toluene - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Beta-aminoketone - 1,4-diazinane - Keto acid - Piperazine - Benzenoid - Amino acid or derivatives - Amino acid - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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: 290.360 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 290.163 Da
• Monoisotopic Mass: 290.163 Da
• Topological Polar Surface Area: 60.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 370.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1