1'-ethylspiro[1,3-benzoxazine-2,4'-piperidin]-4(3H)-one , CAS No.883047-33-4

CAS: 883047-33-4 Cat. No.: E956260 PubChem CID: 2733009

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN1CCC2(CC1)NC(=O)C3=CC=CC=C3O2
• IUPAC Name: 1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
• InChIKey: CNRRVOZJQGQCND-UHFFFAOYSA-N
• INCHI: 1S/C14H18N2O2/c1-2-16-9-7-14(8-10-16)15-13(17)11-5-3-4-6-12(11)18-14/h3-6H,2,7-10H2,1H3,(H,15,17)
• Isomeric SMILES: CCN1CCC2(CC1)NC(=O)C3=CC=CC=C3O2
• PubChem CID: 2733009

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Piperidines Benzenoids Trialkylamines Secondary carboxylic acid amides Lactams Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Piperidine - Benzenoid - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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: 246.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 246.137 Da
• Monoisotopic Mass: 246.137 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 324.000
• 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