Agomelatine

C₁₅H₁₇NO₂CAS 138112-76-2243.31 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4

Hazards

Warning

H315 Causes skin irritation22.2% of notifiers
H319 Causes serious eye irritation20.4% of notifiers
H335 May cause respiratory irritation16.7% of notifiers
H400 Very toxic to aquatic life92.6% of notifiers

Aggregated from 54 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, P501

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-Methoxy-1-naphthoic acid36112-61-542 % similar 6-Methoxyharmalan3589-73-941 % similar N-(4-Methoxyphenyl)acetamide51-66-140 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook