2-ethyl-1-(5-{[4-(2-fluorophenyl)piperazino]carbonyl}-1H-pyrrol-3-yl)-1-butanone , CAS No.439120-78-2

CAS: 439120-78-2 Cat. No.: E1230031 Molecular Weight: 371.46 PubChem CID: 1489184

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCC(CC)C(=O)C1=CNC(=C1)C(=O)N2CCN(CC2)C3=CC=CC=C3F
• IUPAC Name: 2-ethyl-1-[5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]butan-1-one
• InChIKey: XNSFTOQKJHMGFC-UHFFFAOYSA-N
• INCHI: 1S/C21H26FN3O2/c1-3-15(4-2)20(26)16-13-18(23-14-16)21(27)25-11-9-24(10-12-25)19-8-6-5-7-17(19)22/h5-8,13-15,23H,3-4,9-12H2,1-2H3
• Isomeric SMILES: CCC(CC)C(=O)C1=CNC(=C1)C(=O)N2CCN(CC2)C3=CC=CC=C3F
• PubChem CID: 1489184
• Molecular Weight: 371.46

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 Pyrrole carboxamides 2-heteroaryl carboxamides Aniline and substituted anilines Aryl alkyl ketones Dialkylarylamines Fluorobenzenes Substituted pyrroles Aryl fluorides Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Tertiary aliphatic/aromatic amine - Aryl ketone - Aryl alkyl ketone - Aniline or substituted anilines - Dialkylarylamine - Fluorobenzene - Halobenzene - Benzenoid - Aryl fluoride - Aryl halide - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Tertiary carboxylic acid amide - Pyrrole - Tertiary amine - Carboxamide group - Amino acid or derivatives - Ketone - Carboxylic acid derivative - Azacycle - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - 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: 371.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 371.201 Da
• Monoisotopic Mass: 371.201 Da
• Topological Polar Surface Area: 56.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 518.000
• 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