ethyl 3-[[4-[2-(butylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]methyl]-1-benzofuran-2-carboxylate

Systemtic Name: ethyl 3-[[4-[2-(butylamino)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]methyl]-1-benzofuran-2-carboxylate Openeye Name: ethyl 3-[[4-[2-(butylamino)-2-oxo-ethyl]piperazin-4-ium-1-yl]methyl]benzofuran-2-carboxylate CAS Name: 3-[[4-[2-(butylamino)-2-oxoethyl]-1-piperazin-4-iumyl]methyl]-2-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 3-[[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]methyl]-1-benzofuran-2-carboxylate Traditional Name: 3-[[4-[2-(butylamino)-2-keto-ethyl]piperazin-4-ium-1-yl]methyl]coumarilic acid ethyl ester Formula: C22H32N3O4+ MolecularWeight: 402.50718

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)C[NH+]1CCN(CC1)CC2=C(OC3=CC=CC=C32)C(=O)OCC

Isomeric SMILES

CCCCNC(=O)C[NH+]1CCN(CC1)CC2=C(OC3=CC=CC=C32)C(=O)OCC

InChI

InChI=1S/C22H31N3O4/c1-3-5-10-23-20(26)16-25-13-11-24(12-14-25)15-18-17-8-6-7-9-19(17)29-21(18)22(27)28-4-2/h6-9H,3-5,10-16H2,1-2H3,(H,23,26)/p+1