Transcainide , CAS No.88296-62-2

CAS: 88296-62-2 Cat. No.: T995887 Molecular Weight: 373.500

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC=C1)C)NC(=O)C2(CCN(CC2)[C@@H]3CCCC[C@H]3O)N(C)C
• IUPAC Name: 4-(dimethylamino)-N-(2,6-dimethylphenyl)-1-[(1R,2R)-2-hydroxycyclohexyl]piperidine-4-carboxamide
• InChIKey: MFKCGXDCHAFQQZ-RTBURBONSA-N
• INCHI: 1S/C22H35N3O2/c1-16-8-7-9-17(2)20(16)23-21(27)22(24(3)4)12-14-25(15-13-22)18-10-5-6-11-19(18)26/h7-9,18-19,26H,5-6,10-15H2,1-4H3,(H,23,27)/t18-,19-/m1/s1
• Molecular Weight: 373.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Piperidinecarboxamides Anilides m-Xylenes N-arylamides Aminopiperidines Cyclohexylamines Cyclohexanols Trialkylamines Secondary carboxylic acid amides 1,2-aminoalcohols Cyclic alcohols and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Anilide - Piperidinecarboxamide - M-xylene - Xylene - N-arylamide - 4-aminopiperidine - Cyclohexanol - Cyclohexylamine - Monocyclic benzene moiety - Benzenoid - Piperidine - Cyclic alcohol - 1,2-aminoalcohol - Carboxamide group - Tertiary aliphatic amine - Secondary alcohol - Secondary carboxylic acid amide - Tertiary amine - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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: 373.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 373.273 Da
• Monoisotopic Mass: 373.273 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 492.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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