ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate

Systemtic Name: ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate Openeye Name: ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[[(E)-3-(2-furyl)prop-2-enoyl]amino]benzoate CAS Name: 4-(4-ethyl-1-piperazin-4-iumyl)-3-[[(E)-3-(2-furanyl)-1-oxoprop-2-enyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-(4-ethylpiperazin-4-ium-1-yl)-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate Traditional Name: 4-(4-ethylpiperazin-4-ium-1-yl)-3-[[(E)-3-(2-furyl)acryloyl]amino]benzoic acid ethyl ester Formula: C22H28N3O4+ MolecularWeight: 398.47542

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OCC)NC(=O)C=CC3=CC=CO3

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OCC)NC(=O)/C=C/C3=CC=CO3

InChI

InChI=1S/C22H27N3O4/c1-3-24-11-13-25(14-12-24)20-9-7-17(22(27)28-4-2)16-19(20)23-21(26)10-8-18-6-5-15-29-18/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,23,26)/p+1/b10-8+