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

Systemtic Name: methyl 4-[4-[(4-azanylcyclohexyl)carbamoyl]-2-nitro-phenyl]-1,4-diazepane-1-carboxylate Openeye Name: methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-nitro-phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[4-[[(4-aminocyclohexyl)amino]-oxomethyl]-2-nitrophenyl]-1,4-diazepane-1-carboxylic acid methyl ester IUPAC Name: methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-nitrophenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-nitro-phenyl]-1,4-diazepane-1-carboxylic acid methyl ester Formula: C20H29N5O5 MolecularWeight: 419.47476

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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+](=O)[O-]

Isomeric SMILES

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC3CCC(CC3)N)[N+](=O)[O-]

InChI

InChI=1S/C20H29N5O5/c1-30-20(27)24-10-2-9-23(11-12-24)17-8-3-14(13-18(17)25(28)29)19(26)22-16-6-4-15(21)5-7-16/h3,8,13,15-16H,2,4-7,9-12,21H2,1H3,(H,22,26)