4-(4-Chloro-3,5-dimethylphenoxy)-1-(piperidin-1-yl)butan-1-one , CAS No.786661-10-7

CAS: 786661-10-7 Cat. No.: C934350 Molecular Weight: 309.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1Cl)C)OCCCC(=O)N2CCCCC2
• IUPAC Name: 4-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylbutan-1-one
• InChIKey: HICOAXXLFFQXGK-UHFFFAOYSA-N
• INCHI: 1S/C17H24ClNO2/c1-13-11-15(12-14(2)17(13)18)21-10-6-7-16(20)19-8-4-3-5-9-19/h11-12H,3-10H2,1-2H3
• Molecular Weight: 309.800

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-acylpiperidines
• Alternative Parents: m-Xylenes Phenoxy compounds Phenol ethers Chlorobenzenes Alkyl aryl ethers Aryl chlorides Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Phenoxy compound - M-xylene - Xylene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Ether - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
• 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: 309.800 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 309.15 Da
• Monoisotopic Mass: 309.15 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 319.000
• 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