phenyl 4-[bis(azanyl)methylideneamino]-3-ethyl-2-piperazin-1-ylcarbonyl-benzoate trihydrochloride

Systemtic Name: phenyl 4-[bis(azanyl)methylideneamino]-3-ethyl-2-piperazin-1-ylcarbonyl-benzoate trihydrochloride Openeye Name: phenyl 3-ethyl-4-guanidino-2-(piperazine-1-carbonyl)benzoate trihydrochloride CAS Name: 4-(diaminomethylideneamino)-3-ethyl-2-[oxo(1-piperazinyl)methyl]benzoic acid phenyl ester trihydrochloride IUPAC Name: phenyl 4-(diaminomethylideneamino)-3-ethyl-2-(piperazine-1-carbonyl)benzoate trihydrochloride Traditional Name: 3-ethyl-4-guanidino-2-(piperazine-1-carbonyl)benzoic acid phenyl ester trihydrochloride Formula: C21H28Cl3N5O3 MolecularWeight: 504.83772

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=CC(=C1C(=O)N2CCNCC2)C(=O)OC3=CC=CC=C3)N=C(N)N.Cl.Cl.Cl

Isomeric SMILES

CCC1=C(C=CC(=C1C(=O)N2CCNCC2)C(=O)OC3=CC=CC=C3)N=C(N)N.Cl.Cl.Cl

InChI

InChI=1S/C21H25N5O3.3ClH/c1-2-15-17(25-21(22)23)9-8-16(20(28)29-14-6-4-3-5-7-14)18(15)19(27)26-12-10-24-11-13-26;;;/h3-9,24H,2,10-13H2,1H3,(H4,22,23,25);3*1H