4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Stilbenes

Organic compounds

Phenylpropanoids and polyketides

Stilbenes

Calculated Property

kind Value Source
logP 3.52 ALOGPS
logS -4.5 ALOGPS
Water Solubility 1.23e-02 g/l ALOGPS
logP 3.56 ChemAxon
IUPAC Name 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine ChemAxon
Traditional IUPAC Name 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine ChemAxon
Molecular Weight 386.377 ChemAxon
Monoisotopic Weight 386.139033321 ChemAxon
SMILES [H][C@@](CC1=CC(=CC=C1OC)[N+]([O-])=O)(C1=CNC(N)=N1)C1=CC=C(OC)C(F)=C1 ChemAxon
Molecular Formula C19H19FN4O4 ChemAxon
InChI InChI=1S/C19H19FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H3,21,22,23)/t14-/m0/s1 ChemAxon
InChIKey InChIKey=RFLOFHKRBGKCOB-AWEZNQCLSA-N ChemAxon
Polar Surface Area (PSA) 118.98 ChemAxon
Refractivity 102.24 ChemAxon
Polarizability 37.68 ChemAxon
Rotatable Bond Count 7 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 14.64 ChemAxon
pKa (strongest basic) 8.92 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Beta-secretase 1 : in Human