2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide , CAS No.329778-01-0

CAS: 329778-01-0 Cat. No.: F1310033 Molecular Weight: 358.37 EC Number: 153-368-0 PubChem CID: 4160800

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC(=O)NC2=CC=CC=C2[N+](=O)[O-])C3=CC=C(C=C3)F
• IUPAC Name: 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide
• InChIKey: YWUCZDXFXXGKNM-UHFFFAOYSA-N
• INCHI: 1S/C18H19FN4O3/c19-14-5-7-15(8-6-14)22-11-9-21(10-12-22)13-18(24)20-16-3-1-2-4-17(16)23(25)26/h1-8H,9-13H2,(H,20,24)
• Isomeric SMILES: C1CN(CCN1CC(=O)NC2=CC=CC=C2[N+](=O)[O-])C3=CC=C(C=C3)F
• PubChem CID: 4160800
• Molecular Weight: 358.37

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: Alpha amino acid amides N-arylpiperazines N-piperazineacetamides Anilides Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds N-arylamides Fluorobenzenes N-alkylpiperazines Aryl fluorides Trialkylamines Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Carbonyl compounds Organofluorides Organic salts Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - N-arylpiperazine - Phenylpiperazine - Alpha-amino acid or derivatives - N-piperazineacetamide - Anilide - Nitrobenzene - Nitroaromatic compound - N-arylamide - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - N-alkylpiperazine - Fluorobenzene - Halobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Amino acid or derivatives - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Allyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic salt - Amine - Organic zwitterion - Organic oxygen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organooxygen 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: 358.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 358.144 Da
• Monoisotopic Mass: 358.144 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 485.000
• 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