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

Systemtic Name: methyl 4-[2-acetamido-4-[(4-azanylcyclohexyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate Openeye Name: methyl 4-[2-acetamido-4-[(4-aminocyclohexyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[2-acetamido-4-[[(4-aminocyclohexyl)amino]-oxomethyl]phenyl]-1,4-diazepane-1-carboxylic acid methyl ester IUPAC Name: methyl 4-[2-acetamido-4-[(4-aminocyclohexyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[2-acetamido-4-[(4-aminocyclohexyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylic acid methyl ester Formula: C22H33N5O4 MolecularWeight: 431.52852

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C=CC(=C1)C(=O)NC2CCC(CC2)N)N3CCCN(CC3)C(=O)OC

Isomeric SMILES

CC(=O)NC1=C(C=CC(=C1)C(=O)NC2CCC(CC2)N)N3CCCN(CC3)C(=O)OC

InChI

InChI=1S/C22H33N5O4/c1-15(28)24-19-14-16(21(29)25-18-7-5-17(23)6-8-18)4-9-20(19)26-10-3-11-27(13-12-26)22(30)31-2/h4,9,14,17-18H,3,5-8,10-13,23H2,1-2H3,(H,24,28)(H,25,29)