methyl 2-[4-[2-(butan-2-ylamino)-2-oxidanylidene-ethyl]piperazin-1-yl]-5-nitro-benzoate

Systemtic Name: methyl 2-[4-[2-(butan-2-ylamino)-2-oxidanylidene-ethyl]piperazin-1-yl]-5-nitro-benzoate Openeye Name: methyl 5-nitro-2-[4-[2-oxo-2-(sec-butylamino)ethyl]piperazin-1-yl]benzoate CAS Name: 2-[4-[2-(butan-2-ylamino)-2-oxoethyl]-1-piperazinyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]-5-nitrobenzoate Traditional Name: 2-[4-[2-keto-2-(sec-butylamino)ethyl]piperazino]-5-nitro-benzoic acid methyl ester Formula: C18H26N4O5 MolecularWeight: 378.42284

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)CN1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

CCC(C)NC(=O)CN1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C18H26N4O5/c1-4-13(2)19-17(23)12-20-7-9-21(10-8-20)16-6-5-14(22(25)26)11-15(16)18(24)27-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,19,23)