3-Methyl-1-(piperidine-4-carbonyl)piperidine hydrochloride - ≥98% , CAS No.1170118-61-2

CAS: 1170118-61-2 Cat. No.: M995538 Molecular Weight: 246.77 PubChem CID: 42943657

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1CCCN(C1)C(=O)C2CCNCC2.Cl
• IUPAC Name: (3-methylpiperidin-1-yl)-piperidin-4-ylmethanone;hydrochloride
• InChIKey: SZKSUFBHQVUSFM-UHFFFAOYSA-N
• INCHI: 1S/C12H22N2O.ClH/c1-10-3-2-8-14(9-10)12(15)11-4-6-13-7-5-11;/h10-11,13H,2-9H2,1H3;1H
• Isomeric SMILES: CC1CCCN(C1)C(=O)C2CCNCC2.Cl
• PubChem CID: 42943657
• Molecular Weight: 246.77

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: Piperidinecarboxamides Tertiary carboxylic acid amides Tertiary amines Amino acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Piperidinecarboxamide - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Carboxylic acid derivative - Secondary aliphatic amine - Secondary amine - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Hydrochloride - Aliphatic 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: 246.780 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 246.15 Da
• Monoisotopic Mass: 246.15 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 224.000
• 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: 2

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