N-[4-(morpholin-4-yl)phenyl]-2-[4-(propan-2-yl)phenoxy]acetamide , CAS No.304675-31-8

CAS: 304675-31-8 Cat. No.: N949124 Molecular Weight: 354.400 EC Number: 168-774-3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC=C(C=C1)OCC(=O)NC2=CC=C(C=C2)N3CCOCC3
• IUPAC Name: N-(4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
• InChIKey: PRQDKULBZHMCSK-UHFFFAOYSA-N
• INCHI: 1S/C21H26N2O3/c1-16(2)17-3-9-20(10-4-17)26-15-21(24)22-18-5-7-19(8-6-18)23-11-13-25-14-12-23/h3-10,16H,11-15H2,1-2H3,(H,22,24)
• Molecular Weight: 354.400

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: Phenylpropanes Anilides Cumenes Phenoxy compounds Phenol ethers N-arylamides Aniline and substituted anilines Dialkylarylamines Alkyl aryl ethers Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organopnictogen compounds Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Cumene - Phenylpropane - Anilide - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - N-arylamide - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Carbonyl group - Organic oxygen compound - Organic nitrogen 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: 354.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 354.194 Da
• Monoisotopic Mass: 354.194 Da
• Topological Polar Surface Area: 50.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 421.000
• 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