octyl 3-carbamimidoyl-4-[3-[4-(2-ethoxy-2-oxidanylidene-ethyl)piperazin-1-yl]propanoylamino]benzoate

Systemtic Name: octyl 3-carbamimidoyl-4-[3-[4-(2-ethoxy-2-oxidanylidene-ethyl)piperazin-1-yl]propanoylamino]benzoate Openeye Name: octyl 3-carbamimidoyl-4-[3-[4-(2-ethoxy-2-oxo-ethyl)piperazin-1-yl]propanoylamino]benzoate CAS Name: 3-carbamimidoyl-4-[[3-[4-(2-ethoxy-2-oxoethyl)-1-piperazinyl]-1-oxopropyl]amino]benzoic acid octyl ester IUPAC Name: octyl 3-carbamimidoyl-4-[3-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]propanoylamino]benzoate Traditional Name: 3-amidino-4-[3-[4-(2-ethoxy-2-keto-ethyl)piperazino]propanoylamino]benzoic acid octyl ester Formula: C27H43N5O5 MolecularWeight: 517.66082

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC(=O)C1=CC(=C(C=C1)NC(=O)CCN2CCN(CC2)CC(=O)OCC)C(=N)N

Isomeric SMILES

CCCCCCCCOC(=O)C1=CC(=C(C=C1)NC(=O)CCN2CCN(CC2)CC(=O)OCC)C(=N)N

InChI

InChI=1S/C27H43N5O5/c1-3-5-6-7-8-9-18-37-27(35)21-10-11-23(22(19-21)26(28)29)30-24(33)12-13-31-14-16-32(17-15-31)20-25(34)36-4-2/h10-11,19H,3-9,12-18,20H2,1-2H3,(H3,28,29)(H,30,33)