1-(1,3-Benzodioxol-5-YL)-3-(4-(4-nitrophenyl)-1-piperazinyl)-1-propanone , CAS No.477328-85-1

CAS: 477328-85-1 Cat. No.: B981791 Peso molecular: 383.4 Número EC: 646-664-0 PubChem CID: 4403716

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CCC(=O)C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)[N+](=O)[O-]
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
• InChIKey: OBJJDVZVLHYNCQ-UHFFFAOYSA-N
• INCHI: 1S/C20H21N3O5/c24-18(15-1-6-19-20(13-15)28-14-27-19)7-8-21-9-11-22(12-10-21)16-2-4-17(5-3-16)23(25)26/h1-6,13H,7-12,14H2
• Isómeros SMILES: C1CN(CCN1CCC(=O)C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)[N+](=O)[O-]
• PubChem CID: 4403716
• Peso molecular: 383.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzodioxoles Nitrobenzenes Aniline and substituted anilines Aryl alkyl ketones Dialkylarylamines Nitroaromatic compounds N-alkylpiperazines Beta-amino ketones Trialkylamines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Acetals Organic oxoazanium compounds Organic zwitterions Organic salts Organopnictogen compounds Hydrocarbon derivatives Organic oxides Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzodioxole - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aryl ketone - Aryl alkyl ketone - Dialkylarylamine - Aniline or substituted anilines - N-alkylpiperazine - Monocyclic benzene moiety - Beta-aminoketone - Benzenoid - Organic nitro compound - Ketone - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Acetal - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Amine - Organooxygen compound - Organic oxygen compound - Aldehyde - Organic nitrogen compound - Organic zwitterion - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 383.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 383.148 Da
• Monoisotopic Mass: 383.148 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 553.000
• 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