OCT2013 - Moligand™ , CAS No.O612459

CAS: O612459 Cat. No.: O612459 PubChem CID: 3036923

GRADE & PURITY Moligand™

Synonyms

FT-0670790 | 2-(Diethyloxidoamino)-N-(2,6-dimethylphenyl)acetamide | A1-03012 | Acetamide, 2-(diethyloxidoamino)-N-(2,6-dimethylphenyl)- | Lidocaine N-oxide | Lidocaine N2-oxide | SCHEMBL6248428 | 2-((2,6-Dimethylphenyl)amino)-N,N-diethyl-2-oxoethan-1-ami

Storage

Room temperature

Specifications

Synonyms

FT-0670790 | 2-(Diethyloxidoamino)-N-(2, 6-dimethylphenyl)acetamide | A1-03012 | Acetamide, 2-(diethyloxidoamino)-N-(2, 6-dimethylphenyl)- | Lidocaine N-oxide | Lidocaine N2-oxide | SCHEMBL6248428 | 2-((2, 6-Dimethylphenyl)amino)-N, N-diethyl-2-oxoethan-1-ami

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: Cc1c(NC(=O)C[N+](CC)(CC)[O-])c(ccc1)C
• IUPAC Name: 2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethanamine oxide
• InChIKey: YDVXPJXUHRROBA-UHFFFAOYSA-N
• INCHI: 1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)
• Isomeric SMILES: CC[N+](CC)(CC(=O)NC1=C(C=CC=C1C)C)[O-]
• PubChem CID: 3036923

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

• 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: Alpha amino acids and derivatives
• Alternative Parents: Anilides m-Xylenes N-arylamides Trialkyl amine oxides Secondary carboxylic acid amides Trisubstituted amine oxides and derivatives Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Anilide - N-arylamide - M-xylene - Xylene - Monocyclic benzene moiety - Benzenoid - Trialkyl amine oxide - Carboxamide group - Secondary carboxylic acid amide - Trisubstituted n-oxide - N-oxide - Organic zwitterion - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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: 250.340 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 250.168 Da
• Monoisotopic Mass: 250.168 Da
• Topological Polar Surface Area: 47.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 267.000
• 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