2-Methoxy-3'-piperidinomethyl benzophenone , CAS No.898792-62-6

CAS: 898792-62-6 Cat. No.: M1290748 Molecular Weight: 309.409 PubChem CID: 24724728

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1C(=O)C2=CC=CC(=C2)CN3CCCCC3
• IUPAC Name: (2-methoxyphenyl)-[3-(piperidin-1-ylmethyl)phenyl]methanone
• InChIKey: NJMCIWRWIPBNHI-UHFFFAOYSA-N
• INCHI: 1S/C20H23NO2/c1-23-19-11-4-3-10-18(19)20(22)17-9-7-8-16(14-17)15-21-12-5-2-6-13-21/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3
• Isomeric SMILES: COC1=CC=CC=C1C(=O)C2=CC=CC(=C2)CN3CCCCC3
• PubChem CID: 24724728
• Molecular Weight: 309.409

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: N-benzylpiperidines Diphenylmethanes Aryl-phenylketones Phenylmethylamines Phenoxy compounds Methoxybenzenes Benzylamines Benzoyl derivatives Anisoles Aralkylamines Alkyl aryl ethers Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - N-benzylpiperidine - Benzylpiperidine - Aryl-phenylketone - Anisole - Benzoyl - Benzylamine - Phenoxy compound - Phenol ether - Phenylmethylamine - Aryl ketone - Methoxybenzene - Aralkylamine - Alkyl aryl ether - Piperidine - Tertiary amine - Tertiary aliphatic amine - Ketone - Azacycle - Organoheterocyclic compound - Ether - Organooxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 309.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 309.173 Da
• Monoisotopic Mass: 309.173 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 378.000
• 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