[(2S)-1-oxidanylidene-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-hexoxybenzoate

Systemtic Name: [(2S)-1-oxidanylidene-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-hexoxybenzoate Openeye Name: [(1S)-1-methyl-2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-hexoxybenzoate CAS Name: 4-hexoxybenzoic acid [(2S)-1-oxo-1-[(1,3,5-trimethyl-4-pyrazolyl)amino]propan-2-yl] ester IUPAC Name: [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-hexoxybenzoate Traditional Name: 4-hexoxybenzoic acid [(1S)-2-keto-1-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] ester Formula: C22H31N3O4 MolecularWeight: 401.49924

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC1=CC=C(C=C1)C(=O)OC(C)C(=O)NC2=C(N(N=C2C)C)C

Isomeric SMILES

CCCCCCOC1=CC=C(C=C1)C(=O)O[C@@H](C)C(=O)NC2=C(N(N=C2C)C)C

InChI

InChI=1S/C22H31N3O4/c1-6-7-8-9-14-28-19-12-10-18(11-13-19)22(27)29-17(4)21(26)23-20-15(2)24-25(5)16(20)3/h10-13,17H,6-9,14H2,1-5H3,(H,23,26)/t17-/m0/s1