1-(3-Methoxyphenyl)-3-((4-morpholinophenyl)amino)pyrrolidine-2,5-dione , CAS No.474008-08-7

CAS: 474008-08-7 Cat. No.: M994494 Peso molecular: 381.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC(=C1)N2C(=O)CC(C2=O)NC3=CC=C(C=C3)N4CCOCC4
• IUPAC Name: 1-(3-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
• InChIKey: KSUNWDJROLAHKM-UHFFFAOYSA-N
• INCHI: 1S/C21H23N3O4/c1-27-18-4-2-3-17(13-18)24-20(25)14-19(21(24)26)22-15-5-7-16(8-6-15)23-9-11-28-12-10-23/h2-8,13,19,22H,9-12,14H2,1H3
• Peso molecular: 381.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Phenylpyrrolidines Alpha amino acids and derivatives Methoxyanilines Anisoles Dialkylarylamines Methoxybenzenes Phenoxy compounds Phenylalkylamines Alkyl aryl ethers Secondary alkylarylamines N-substituted carboxylic acid imides Pyrrolidine-2-ones Dicarboximides Pyrroles Lactams Dialkyl ethers Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - 1-phenylpyrrolidine - Alpha-amino acid or derivatives - Methoxyaniline - Tertiary aliphatic/aromatic amine - Phenoxy compound - Dialkylarylamine - Aniline or substituted anilines - Phenylalkylamine - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Secondary aliphatic/aromatic amine - Pyrrolidone - 2-pyrrolidone - Benzenoid - Carboxylic acid imide, n-substituted - Monocyclic benzene moiety - Carboxylic acid imide - Dicarboximide - Pyrrole - Pyrrolidine - Amino acid or derivatives - Lactam - Tertiary amine - Azacycle - Secondary amine - Oxacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 381.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 381.169 Da
• Monoisotopic Mass: 381.169 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 558.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1