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 structure
 structure

Iupac Name:2-(4-methylphenoxy)-N-[3-[[2-(4-methylphenoxy)acetyl]amino]propyl]acetamide
CAS No.: 791790-49-3
Molecular Weight:370.44
Modify Date.: 2022-08-13 11:54
1. Names and Identifiers
1.1 CAS No.
791790-49-3
1.2 CID
1791346
1.3 Molecular Formula
C22H24O2 (isomer)
1.4 Inchi
InChI=1S/C21H26N2O4/c1-16-4-8-18(9-5-16)26-14-20(24)22-12-3-13-23-21(25)15-27-19-10-6-17(2)7-11-19/h4-11H,3,12-15H2,1-2H3,(H,22,24)(H,23,25)
1.5 InChkey
GPCQHZFSGHEHHO-UHFFFAOYSA-N
1.6 Canonical Smiles
Cc1ccc(cc1)OCC(=O)NCCCNC(=O)COc2ccc(cc2)C
1.7 Isomers Smiles
CC1=CC=C(C=C1)OCC(=O)NCCCNC(=O)COC2=CC=C(C=C2)C
2. Properties
2.1 Refractive index
1.552 (Predicted)
2.1 Vapour pressure
0.0±2.0 mmHg at 25C (Predicted)
2.1 logP
3.27 (Predicted)
3. Computational chemical data
  • Molecular Weight: 370.44g/mol
  • Molecular Formula: C22H24O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.3
  • Exact Mass: 370.18925731
  • Monoisotopic Mass: 370.18925731
  • Complexity: 402
  • Rotatable Bond Count: 10
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 76.7
  • Heavy Atom Count: 27
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQAAAADAThmAYyBoLABACIAiFSEAICCAAgIAAIiIBOCIgOJiKEcR6HOCCk1hGYqAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==