3-[bis(benzyl)amino]hexahydro-2H-azepin-2-one , CAS No.83783-77-1

CAS: 83783-77-1 Cat. No.: B769252 Peso molecular: 308.4 PubChem CID: 11970739

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: C1CCNC(=O)C(C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3
• IUPAC Name: 3-(dibenzylamino)azepan-2-one
• InChIKey: BRAYCQJGMBISSA-UHFFFAOYSA-N
• INCHI: 1S/C20H24N2O/c23-20-19(13-7-8-14-21-20)22(15-17-9-3-1-4-10-17)16-18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16H2,(H,21,23)
• Isómeros SMILES: C1CCNC(=O)C(C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3
• PubChem CID: 11970739
• Peso molecular: 308.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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: Phenylmethylamines Caprolactams Benzylamines Azepanes Aralkylamines Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Benzylamine - Caprolactam - Phenylmethylamine - Aralkylamine - Azepane - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Amine - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 308.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 308.189 Da
• Monoisotopic Mass: 308.189 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 339.000
• 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