Ethyl 3-((4-(2-fluorophenyl)piperazinyl)carbonylamino)propanoate , CAS No.925075-15-6

CAS: 925075-15-6 Cat. No.: E967244 Molecular Weight: 323.37 PubChem CID: 4085349

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CCNC(=O)N1CCN(CC1)C2=CC=CC=C2F
• IUPAC Name: ethyl 3-[[4-(2-fluorophenyl)piperazine-1-carbonyl]amino]propanoate
• InChIKey: OKWYBRNWFAJRRO-UHFFFAOYSA-N
• INCHI: 1S/C16H22FN3O3/c1-2-23-15(21)7-8-18-16(22)20-11-9-19(10-12-20)14-6-4-3-5-13(14)17/h3-6H,2,7-12H2,1H3,(H,18,22)
• Isomeric SMILES: CCOC(=O)CCNC(=O)N1CCN(CC1)C2=CC=CC=C2F
• PubChem CID: 4085349
• Molecular Weight: 323.37

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 Piperazine carboxamides Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Aryl fluorides Ureas Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Piperazine-1-carboxamide - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Urea - Tertiary amine - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - 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: 323.360 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 323.165 Da
• Monoisotopic Mass: 323.165 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 400.000
• 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