N-Methyl-4-(Piperidin-4-Yl)Benzamide - ≥98% , CAS No.161610-09-9

CAS: 161610-09-9 Cat. No.: N1068879 Molecular Weight: 218.290

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CNC(=O)C1=CC=C(C=C1)C2CCNCC2
• IUPAC Name: N-methyl-4-piperidin-4-ylbenzamide
• InChIKey: MDCWPUNPTDQWBD-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O/c1-14-13(16)12-4-2-10(3-5-12)11-6-8-15-9-7-11/h2-5,11,15H,6-9H2,1H3,(H,14,16)
• Molecular Weight: 218.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Benzamides Benzoyl derivatives Aralkylamines Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Benzamide - Benzoic acid or derivatives - Benzoyl - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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: 218.290 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 218.142 Da
• Monoisotopic Mass: 218.142 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 228.000
• 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