(S)-N-Propyl-4-(pyrrolidin-3-yloxy)benzamide - ≥95% , CAS No.1212151-59-1

CAS: 1212151-59-1 Cat. No.: S966105 Molecular Weight: 248.320 EC Number: 681-164-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCCNC(=O)C1=CC=C(C=C1)O[C@H]2CCNC2
• IUPAC Name: N-propyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
• InChIKey: HSRLHUMODGJSCO-ZDUSSCGKSA-N
• INCHI: 1S/C14H20N2O2/c1-2-8-16-14(17)11-3-5-12(6-4-11)18-13-7-9-15-10-13/h3-6,13,15H,2,7-10H2,1H3,(H,16,17)/t13-/m0/s1
• Molecular Weight: 248.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Pyrrolidines Secondary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Pyrrolidine - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Secondary aliphatic amine - Ether - Organoheterocyclic compound - Secondary amine - Amine - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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: 248.320 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 248.152 Da
• Monoisotopic Mass: 248.152 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 263.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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