chempirical

Agomelatine

C15H17NO2CAS 138112-76-2243.31 g/mol

Open in Covalent MOL file
ONHO
Ether

Properties

Molecular formula
C15H17NO2
Molar mass
243.31 g/mol
Exact mass
243.1259 Da
Melting point
109–110 °C
logP
3.37Crippen estimate
Polar surface area
41.8 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
4

Identifiers

CAS number
138112-76-2
SMILES
COc1ccc2cccc(CCN=C(C)O)c2c1
InChIKey
YJYPHIXNFHFHND-UHFFFAOYSA-N
InChI
InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)

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Names and synonyms

8 names
  • Acetamide, N-[2-(7-methoxy-1-naphthalenyl)ethyl]-
  • N-[2-(7-Methoxy-1-naphthalenyl)ethyl]acetamide
  • S 20098
  • N-[2-(7-Methoxy-1-naphthyl)ethyl]acetamide
  • Valdoxan
  • N-[2-(7-Methoxynaphthalen-1-yl)ethyl]acetamide
  • AGO 178
  • Thymanax

Work with Agomelatine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Melatonin73-31-465 % similar 7-Methoxy-1-naphthaleneacetic acid6836-22-256 % similar (7-Methoxynaphthalen-1-yl)acetonitrile138113-08-350 % similar N-Acetylserotonin1210-83-944 % similar N-(2-Phenylethyl)acetamide877-95-243 % similar 6-Methoxyharmalan3589-73-941 % similar N-(4-Methoxyphenyl)acetamide51-66-140 % similar Harmaline304-21-238 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook