Ethyl 7-[3-(4-methylpiperazinomethyl)phenyl]-7-oxoheptanoate , CAS No.898789-53-2

CAS: 898789-53-2 Cat. No.: E957564 Molecular Weight: 360.498 PubChem CID: 24725065

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCCCCC(=O)C1=CC=CC(=C1)CN2CCN(CC2)C
• IUPAC Name: ethyl 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-7-oxoheptanoate
• InChIKey: JQSWOBHBMALUDJ-UHFFFAOYSA-N
• INCHI: 1S/C21H32N2O3/c1-3-26-21(25)11-6-4-5-10-20(24)19-9-7-8-18(16-19)17-23-14-12-22(2)13-15-23/h7-9,16H,3-6,10-15,17H2,1-2H3
• Isomeric SMILES: CCOC(=O)CCCCCC(=O)C1=CC=CC(=C1)CN2CCN(CC2)C
• PubChem CID: 24725065
• Molecular Weight: 360.498

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 Aryl alkyl ketones Phenylmethylamines Benzoyl derivatives Benzylamines Aralkylamines N-methylpiperazines Fatty acid esters Carboxylic acid esters Amino acids and derivatives Trialkylamines Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Benzylamine - Aryl alkyl ketone - Phenylmethylamine - Aralkylamine - Fatty acid ester - N-alkylpiperazine - N-methylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Fatty acyl - Benzenoid - Piperazine - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - 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: 360.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 11
• Exact Mass: 360.241 Da
• Monoisotopic Mass: 360.241 Da
• Topological Polar Surface Area: 49.900 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 433.000
• 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