(4-(2-Methoxyphenyl)piperazin-1-yl)(3-nitrophenyl)methanone , CAS No.21092-01-3

CAS: 21092-01-3 Cat. No.: M1271179 Peso molecular: 341.4

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC(=CC=C3)[N+](=O)[O-]
• IUPAC Name: [4-(2-methoxyphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
• InChIKey: IMTAQEITLHUVOL-UHFFFAOYSA-N
• INCHI: 1S/C18H19N3O4/c1-25-17-8-3-2-7-16(17)19-9-11-20(12-10-19)18(22)14-5-4-6-15(13-14)21(23)24/h2-8,13H,9-12H2,1H3
• Peso molecular: 341.4

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 Aminophenyl ethers Benzamides Methoxyanilines Nitrobenzenes Anisoles Benzoyl derivatives Dialkylarylamines Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Aminophenyl ether - Methoxyaniline - Nitrobenzene - Benzamide - Benzoic acid or derivatives - Tertiary aliphatic/aromatic amine - Phenoxy compound - Phenol ether - Dialkylarylamine - Benzoyl - Anisole - Methoxybenzene - Nitroaromatic compound - Aniline or substituted anilines - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - C-nitro compound - Organic nitro compound - Tertiary amine - Organic oxoazanium - Ether - Carboxylic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Aromatic heteromonocyclic 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: 341.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 341.138 Da
• Monoisotopic Mass: 341.138 Da
• Topological Polar Surface Area: 78.600 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 473.000
• 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