Phenyl(3,9-diazaspiro[5.5]undecan-3-YL)methanone - ≥98% , CAS No.851322-39-9

CAS: 851322-39-9 Cat. No.: P1017866 Molecular Weight: 258.360

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CNCCC12CCN(CC2)C(=O)C3=CC=CC=C3
• IUPAC Name: 3,9-diazaspiro[5.5]undecan-3-yl(phenyl)methanone
• InChIKey: AHKQYEODBOZZJS-UHFFFAOYSA-N
• INCHI: 1S/C16H22N2O/c19-15(14-4-2-1-3-5-14)18-12-8-16(9-13-18)6-10-17-11-7-16/h1-5,17H,6-13H2
• Molecular Weight: 258.360

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzoylpiperidines
• Alternative Parents: Azaspirodecane derivatives Benzamides Benzoyl derivatives Tertiary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - Azaspirodecane - Benzamide - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Secondary amine - Azacycle - Secondary aliphatic amine - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring 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: 258.360 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 258.173 Da
• Monoisotopic Mass: 258.173 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 307.000
• 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