(E)-But-2-enedioic acid;N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide , CAS No.169375-55-7

CAS: 169375-55-7 Cat. No.: E941341 Molecular Weight: 460.48 PubChem CID: 9912089

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O
• IUPAC Name: (E)-but-2-enedioic acid;N-[2-hydroxy-5-[1-hydroxy-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethyl]phenyl]formamide
• InChIKey: ZDUPYZMAPCZGJO-WLHGVMLRSA-N
• INCHI: 1S/C19H24N2O4.C4H4O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+
• Isomeric SMILES: CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=C/C(=O)O)\C(=O)O
• PubChem CID: 9912089
• Molecular Weight: 460.48

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Phenylpropanes Anilides Phenoxy compounds N-arylamides Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines Unsaturated fatty acids Dicarboxylic acids and derivatives Secondary carboxylic acid amides Secondary alcohols 1,2-aminoalcohols Amino acids and derivatives Dialkylamines Carboxylic acids Hydrocarbon derivatives Organic oxides Carbonyl compounds Aromatic alcohols
• Molecular Framework: Not available
• Substituents: Amphetamine or derivatives - Anilide - Phenylpropane - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - N-arylamide - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Unsaturated fatty acid - Secondary alcohol - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - 1,2-aminoalcohol - Secondary amine - Carboxylic acid derivative - Ether - Secondary aliphatic amine - Carboxylic acid - Aromatic alcohol - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Organic nitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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: 460.500 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 460.185 Da
• Monoisotopic Mass: 460.185 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 507.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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