[(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 2-(butylamino)benzoate

Systemtic Name: [(3S)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] 2-(butylamino)benzoate Openeye Name: [(3S)-3-cyano-4-imino-2-oxo-pentyl] 2-(butylamino)benzoate CAS Name: 2-(butylamino)benzoic acid [(3S)-3-cyano-4-imino-2-oxopentyl] ester IUPAC Name: [(3S)-3-cyano-4-imino-2-oxopentyl] 2-(butylamino)benzoate Traditional Name: 2-(butylamino)benzoic acid [(3S)-3-cyano-4-imino-2-keto-pentyl] ester Formula: C17H21N3O3 MolecularWeight: 315.36694

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=CC=CC=C1C(=O)OCC(=O)C(C#N)C(=N)C

Isomeric SMILES

CCCCNC1=CC=CC=C1C(=O)OCC(=O)[C@H](C#N)C(=N)C

InChI

InChI=1S/C17H21N3O3/c1-3-4-9-20-15-8-6-5-7-13(15)17(22)23-11-16(21)14(10-18)12(2)19/h5-8,14,19-20H,3-4,9,11H2,1-2H3/t14-/m1/s1