2-cyano-N-(4-(morpholin-4-yl)phenyl)acetamide - ≥95% , CAS No.568555-57-7

CAS: 568555-57-7 Cat. No.: C1324655 Molecular Weight: 245.28 EC Number: 997-111-8

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: C1COCCN1C2=CC=C(C=C2)NC(=O)CC#N
• IUPAC Name: 2-cyano-N-(4-morpholin-4-ylphenyl)acetamide
• InChIKey: ZHVLIQVUAGHPCA-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O2/c14-6-5-13(17)15-11-1-3-12(4-2-11)16-7-9-18-10-8-16/h1-4H,5,7-10H2,(H,15,17)
• Molecular Weight: 245.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Anilides N-arylamides Dialkylarylamines Aniline and substituted anilines Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Nitriles Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Anilide - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Amine - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 245.280 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 245.116 Da
• Monoisotopic Mass: 245.116 Da
• Topological Polar Surface Area: 65.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 322.000
• 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