[(2R)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] (E)-2-cyano-3-(4-dimethylaminophenyl)prop-2-enoate

Systemtic Name: [(2R)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] (E)-2-cyano-3-(4-dimethylaminophenyl)prop-2-enoate Openeye Name: [(1R)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] (E)-2-cyano-3-(4-dimethylaminophenyl)prop-2-enoate CAS Name: (E)-2-cyano-3-(4-dimethylaminophenyl)-2-propenoic acid [(2R)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-dimethylaminophenyl)prop-2-enoate Traditional Name: (E)-2-cyano-3-(4-dimethylaminophenyl)acrylic acid [(1R)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C21H27N3O3 MolecularWeight: 369.45738

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)OC(=O)C(=CC2=CC=C(C=C2)N(C)C)C#N

Isomeric SMILES

C[C@H](C(=O)N1CCCCCC1)OC(=O)/C(=C/C2=CC=C(C=C2)N(C)C)/C#N

InChI

InChI=1S/C21H27N3O3/c1-16(20(25)24-12-6-4-5-7-13-24)27-21(26)18(15-22)14-17-8-10-19(11-9-17)23(2)3/h8-11,14,16H,4-7,12-13H2,1-3H3/b18-14+/t16-/m1/s1