1-[4-(Dimethylamino)phenyl]-3-[4-(4-morpholinyl)anilino]pyrrolidine-2,5-dione , CAS No.1007958-90-8

CAS: 1007958-90-8 Cat. No.: D974059 Molecular Weight: 394.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN(C)C1=CC=C(C=C1)N2C(=O)CC(C2=O)NC3=CC=C(C=C3)N4CCOCC4
• IUPAC Name: 1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
• InChIKey: DORUFEBPUPGXPT-UHFFFAOYSA-N
• INCHI: 1S/C22H26N4O3/c1-24(2)17-7-9-19(10-8-17)26-21(27)15-20(22(26)28)23-16-3-5-18(6-4-16)25-11-13-29-14-12-25/h3-10,20,23H,11-15H2,1-2H3
• Molecular Weight: 394.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Phenylpyrrolidines Alpha amino acids and derivatives Aniline and substituted anilines Phenylalkylamines Dialkylarylamines Secondary alkylarylamines Pyrrolidine-2-ones N-substituted carboxylic acid imides Pyrroles Dicarboximides Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - 1-phenylpyrrolidine - Alpha-amino acid or derivatives - Phenylalkylamine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Benzenoid - Carboxylic acid imide - Dicarboximide - Pyrrole - Pyrrolidine - Amino acid or derivatives - Tertiary amine - Lactam - Secondary amine - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Hydrocarbon derivative - Amine - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 394.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 394.2 Da
• Monoisotopic Mass: 394.2 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 577.000
• 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