methyl 4-[2-azanyl-4-[(4-azanylcyclohexyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate

Systemtic Name: methyl 4-[2-azanyl-4-[(4-azanylcyclohexyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate Openeye Name: methyl 4-[2-amino-4-[(4-aminocyclohexyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[2-amino-4-[[(4-aminocyclohexyl)amino]-oxomethyl]phenyl]-1,4-diazepane-1-carboxylic acid methyl ester IUPAC Name: methyl 4-[2-amino-4-[(4-aminocyclohexyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[2-amino-4-[(4-aminocyclohexyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylic acid methyl ester Formula: C20H31N5O3 MolecularWeight: 389.49184

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC3CCC(CC3)N)N

Isomeric SMILES

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC3CCC(CC3)N)N

InChI

InChI=1S/C20H31N5O3/c1-28-20(27)25-10-2-9-24(11-12-25)18-8-3-14(13-17(18)22)19(26)23-16-6-4-15(21)5-7-16/h3,8,13,15-16H,2,4-7,9-12,21-22H2,1H3,(H,23,26)