1,3-Benzodioxol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone , CAS No.346698-88-2

CAS: 346698-88-2 Cat. No.: B949197 Molecular Weight: 355.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C(=O)C3=CC4=C(C=C3)OCO4
• IUPAC Name: 1,3-benzodioxol-5-yl-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• InChIKey: PZAADSYODXCXHB-UHFFFAOYSA-N
• INCHI: 1S/C18H17N3O5/c22-18(13-1-6-16-17(11-13)26-12-25-16)20-9-7-19(8-10-20)14-2-4-15(5-3-14)21(23)24/h1-6,11H,7-10,12H2
• Molecular Weight: 355.300

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 Benzodioxoles Nitrobenzenes Aniline and substituted anilines Dialkylarylamines Nitroaromatic compounds Tertiary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Acetals Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzodioxole - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - C-nitro compound - Tertiary amine - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Acetal - Organic oxoazanium - Oxacycle - Organic oxygen compound - Organopnictogen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic 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: 355.300 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 355.117 Da
• Monoisotopic Mass: 355.117 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 523.000
• 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