Desmethoxy Ranolazine - ≥98% , CAS No.755711-09-2

CAS: 755711-09-2 Cat. No.: D941936 Formula: C₂₃H₃₁N₃O₃ Molecular Weight: 397.51 PubChem CID: 13560751

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3)O
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]acetamide
• InChIKey: NISYIGQLESDPPH-UHFFFAOYSA-N
• INCHI: 1S/C23H31N3O3/c1-18-7-6-8-19(2)23(18)24-22(28)16-26-13-11-25(12-14-26)15-20(27)17-29-21-9-4-3-5-10-21/h3-10,20,27H,11-17H2,1-2H3,(H,24,28)
• Isomeric SMILES: CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3)O
• PubChem CID: 13560751
• Molecular Weight: 397.51

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
            • Level7 Alpha amino acid amides

• 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 - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: N-piperazineacetamides Anilides m-Xylenes Phenoxy compounds Phenol ethers N-arylamides Alkyl aryl ethers N-alkylpiperazines 1,2-aminoalcohols Trialkylamines Secondary carboxylic acid amides Secondary alcohols Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - N-piperazineacetamide - Anilide - Phenoxy compound - M-xylene - Xylene - Phenol ether - N-arylamide - Alkyl aryl ether - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - 1,2-aminoalcohol - Carboxamide group - Tertiary aliphatic amine - Secondary alcohol - Secondary carboxylic acid amide - Tertiary amine - Azacycle - Ether - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 397.500 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 397.237 Da
• Monoisotopic Mass: 397.237 Da
• Topological Polar Surface Area: 65.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 480.000
• 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