phenyl 4-[bis(azanyl)methylideneamino]-4-(3-imidazol-1-ylpropylcarbamoyl)cyclohexa-1,5-diene-1-carboxylate

Systemtic Name: phenyl 4-[bis(azanyl)methylideneamino]-4-(3-imidazol-1-ylpropylcarbamoyl)cyclohexa-1,5-diene-1-carboxylate Openeye Name: phenyl 4-guanidino-4-(3-imidazol-1-ylpropylcarbamoyl)cyclohexa-1,5-diene-1-carboxylate CAS Name: 4-(diaminomethylideneamino)-4-[[3-(1-imidazolyl)propylamino]-oxomethyl]-1-cyclohexa-1,5-dienecarboxylic acid phenyl ester IUPAC Name: phenyl 4-(diaminomethylideneamino)-4-(3-imidazol-1-ylpropylcarbamoyl)cyclohexa-1,5-diene-1-carboxylate Traditional Name: 4-guanidino-4-(3-imidazol-1-ylpropylcarbamoyl)cyclohexa-1,5-diene-1-carboxylic acid phenyl ester Formula: C21H24N6O3 MolecularWeight: 408.45366

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Descriptors Computed from Structure

Canonical SMILES:

C1C=C(C=CC1(C(=O)NCCCN2C=CN=C2)N=C(N)N)C(=O)OC3=CC=CC=C3

Isomeric SMILES

C1C=C(C=CC1(C(=O)NCCCN2C=CN=C2)N=C(N)N)C(=O)OC3=CC=CC=C3

InChI

InChI=1S/C21H24N6O3/c22-20(23)26-21(19(29)25-11-4-13-27-14-12-24-15-27)9-7-16(8-10-21)18(28)30-17-5-2-1-3-6-17/h1-3,5-9,12,14-15H,4,10-11,13H2,(H,25,29)(H4,22,23,26)