N-(2-hydroxyethyl)-4-(pyrrolidin-1-yl)benzamide - ≥95% , CAS No.952183-27-6

CAS: 952183-27-6 Cat. No.: N1024780 Peso molecular: 234.3 PubChem CID: 24213797

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: C1CCN(C1)C2=CC=C(C=C2)C(=O)NCCO
• IUPAC Name: N-(2-hydroxyethyl)-4-pyrrolidin-1-ylbenzamide
• InChIKey: PENHWEKMIBTCSB-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O2/c16-10-7-14-13(17)11-3-5-12(6-4-11)15-8-1-2-9-15/h3-6,16H,1-2,7-10H2,(H,14,17)
• Isómeros SMILES: C1CCN(C1)C2=CC=C(C=C2)C(=O)NCCO
• PubChem CID: 24213797
• Peso molecular: 234.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Aminobenzamides Benzamides N-acylethanolamines Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Pyrroles Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Aminobenzamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - N-acylethanolamine - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Pyrrole - Secondary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Alkanolamine - Carboxylic acid derivative - Azacycle - Primary alcohol - Hydrocarbon derivative - Alcohol - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Amine - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: 234.290 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 234.137 Da
• Monoisotopic Mass: 234.137 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 244.000
• 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