(Z)-N-(1-(3,4-dimethoxyphenyl)-3-((3-morpholinopropyl)amino)-3-oxoprop-1-en-2-yl)-4-methylbenzamide , CAS No.372977-17-8

CAS: 372977-17-8 Cat. No.: Z1261404 Molecular Weight: 467.6

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC(=C(C=C2)OC)OC)/C(=O)NCCCN3CCOCC3
• IUPAC Name: N-[(Z)-1-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
• InChIKey: PYXKDDUPLVOXRU-XLNRJJMWSA-N
• INCHI: 1S/C26H33N3O5/c1-19-5-8-21(9-6-19)25(30)28-22(17-20-7-10-23(32-2)24(18-20)33-3)26(31)27-11-4-12-29-13-15-34-16-14-29/h5-10,17-18H,4,11-16H2,1-3H3,(H,27,31)(H,28,30)/b22-17-
• Molecular Weight: 467.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid amides Cinnamic acid amides Dimethoxybenzenes p-Toluamides Phenoxy compounds Anisoles Benzoyl derivatives Alkyl aryl ethers Morpholines Trialkylamines Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Hippuric acid or derivatives - Alpha-amino acid amide - Cinnamic acid or derivatives - Cinnamic acid amide - Alpha-amino acid or derivatives - Dimethoxybenzene - O-dimethoxybenzene - P-toluamide - Toluamide - Methoxybenzene - Anisole - Phenol ether - Phenoxy compound - Benzoyl - Alkyl aryl ether - Toluene - Morpholine - Oxazinane - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Oxacycle - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Dialkyl ether - Ether - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Amine - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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: 467.600 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 467.242 Da
• Monoisotopic Mass: 467.242 Da
• Topological Polar Surface Area: 89.100 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 671.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1