4-Anilino-1-benzylpiperidine-4-carboxamide - ≥95% , CAS No.1096-03-3

CAS: 1096-03-3 Cat. No.: A1072991 Peso molecular: 309.41 Número EC: 214-141-2 PubChem CID: 70668

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCC1(C(=O)N)NC2=CC=CC=C2)CC3=CC=CC=C3
• IUPAC Name: 4-anilino-1-benzylpiperidine-4-carboxamide
• InChIKey: PUFOFCNHIWPPNN-UHFFFAOYSA-N
• INCHI: 1S/C19H23N3O/c20-18(23)19(21-17-9-5-2-6-10-17)11-13-22(14-12-19)15-16-7-3-1-4-8-16/h1-10,21H,11-15H2,(H2,20,23)
• Isómeros SMILES: C1CN(CCC1(C(=O)N)NC2=CC=CC=C2)CC3=CC=CC=C3
• PubChem CID: 70668
• Peso molecular: 309.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Alpha amino acid amides Piperidinecarboxamides Phenylmethylamines Phenylalkylamines Benzylamines Aniline and substituted anilines Secondary alkylarylamines Aminopiperidines Trialkylamines Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Alpha-amino acid amide - Alpha-amino acid or derivatives - Piperidinecarboxamide - Benzylamine - Phenylmethylamine - Aniline or substituted anilines - Phenylalkylamine - Aralkylamine - Secondary aliphatic/aromatic amine - 4-aminopiperidine - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Primary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary amine - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring 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

Propiedades químicas y físicas

• Peso molecular: 309.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 309.184 Da
• Monoisotopic Mass: 309.184 Da
• Topological Polar Surface Area: 58.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 378.000
• 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