Vadocaine , CAS No.72005-58-4

CAS: 72005-58-4 Cat. No.: V1045557 Molecular Weight: 304.400

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1CCCCN1CCC(=O)NC2=C(C=C(C=C2OC)C)C
• IUPAC Name: N-(2-methoxy-4,6-dimethylphenyl)-3-(2-methylpiperidin-1-yl)propanamide
• InChIKey: UJCARUGFZOJPMI-UHFFFAOYSA-N
• INCHI: 1S/C18H28N2O2/c1-13-11-14(2)18(16(12-13)22-4)19-17(21)8-10-20-9-6-5-7-15(20)3/h11-12,15H,5-10H2,1-4H3,(H,19,21)
• Molecular Weight: 304.400

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 Beta amino acids and derivatives

• 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Anilides Methoxyanilines m-Xylenes Anisoles Phenoxy compounds Methoxybenzenes N-arylamides Alkyl aryl ethers Piperidines Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Beta amino acid or derivatives - Methoxyaniline - Anilide - Phenoxy compound - Anisole - M-xylene - Xylene - Phenol ether - Methoxybenzene - N-arylamide - Alkyl aryl ether - Monocyclic benzene moiety - Piperidine - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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: 304.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 304.215 Da
• Monoisotopic Mass: 304.215 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 361.000
• 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: 1