DJ7ZL6Xvm7 - ≥95% , CAS No.245514-32-3

CAS: 245514-32-3 Cat. No.: D1293064 PubChem CID: 9841864

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)CCN2CC3COC4=C(C3C2)C=C(C=C4)C#N
• IUPAC Name: N-[4-[2-[(3aS,9bR)-8-cyano-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]ethyl]phenyl]acetamide
• InChIKey: ZDZWIQDJFWTDAM-GHTZIAJQSA-N
• INCHI: 1S/C22H23N3O2/c1-15(26)24-19-5-2-16(3-6-19)8-9-25-12-18-14-27-22-7-4-17(11-23)10-20(22)21(18)13-25/h2-7,10,18,21H,8-9,12-14H2,1H3,(H,24,26)/t18-,21+/m0/s1
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)CCN2C[C@H]3COC4=C([C@@H]3C2)C=C(C=C4)C#N
• Alternate CAS: 245514-32-3
• PubChem CID: 9841864
• MeSH Entry Terms: N-(4-(2-(8-cyano-1,3a,4,9b-tetrahydro(1)benzopyrano(3,4-c)pyrrol-2(3H)-yl)ethyl)phenyl)acetamide;S 33138;S-33138;S33138

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Acetanilides
• Alternative Parents: 1-benzopyrans N-acetylarylamines Phenethylamines Alkyl aryl ethers Aralkylamines N-alkylpyrrolidines Acetamides Secondary carboxylic acid amides Amino acids and derivatives Trialkylamines Nitriles Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acetanilide - Chromane - Benzopyran - 1-benzopyran - N-acetylarylamine - Phenethylamine - N-arylamide - Alkyl aryl ether - Aralkylamine - N-alkylpyrrolidine - Pyrrolidine - Acetamide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Nitrile - Carbonitrile - Ether - Hydrocarbon derivative - Organonitrogen compound - Amine - Carbonyl group - Organic oxide - Cyanide - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
• 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: 361.400 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 361.179 Da
• Monoisotopic Mass: 361.179 Da
• Topological Polar Surface Area: 65.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 577.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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