N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-isobutylphenyl)propanamide , CAS No.157828-55-2

CAS: 157828-55-2 Cat. No.: N1018944 Molecular Weight: 369.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)CC1=CC=C(C=C1)C(C)C(=O)NCCC2=CC(=C(C=C2)OC)OC
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(2-methylpropyl)phenyl]propanamide
• InChIKey: YQOGXQFQNKOPQX-UHFFFAOYSA-N
• INCHI: 1S/C23H31NO3/c1-16(2)14-18-6-9-20(10-7-18)17(3)23(25)24-13-12-19-8-11-21(26-4)22(15-19)27-5/h6-11,15-17H,12-14H2,1-5H3,(H,24,25)
• Molecular Weight: 369.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Phenylacetamides Monocyclic monoterpenoids Dimethoxybenzenes Phenylpropanes Phenoxy compounds Anisoles Alkyl aryl ethers Secondary carboxylic acid amides Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Phenylacetamide - Dimethoxybenzene - O-dimethoxybenzene - Phenylpropane - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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: 369.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 369.23 Da
• Monoisotopic Mass: 369.23 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 431.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1