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

Systemtic Name: methyl 4-[4-[(4-azanylcyclohexyl)carbamoyl]-2-(methoxycarbonylamino)phenyl]-1,4-diazepane-1-carboxylate Openeye Name: methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(methoxycarbonylamino)phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[4-[[(4-aminocyclohexyl)amino]-oxomethyl]-2-(methoxycarbonylamino)phenyl]-1,4-diazepane-1-carboxylic acid methyl ester IUPAC Name: methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(methoxycarbonylamino)phenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(carbomethoxyamino)phenyl]-1,4-diazepane-1-carboxylic acid methyl ester Formula: C22H33N5O5 MolecularWeight: 447.52792

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H33N5O5/c1-31-21(29)25-18-14-15(20(28)24-17-7-5-16(23)6-8-17)4-9-19(18)26-10-3-11-27(13-12-26)22(30)32-2/h4,9,14,16-17H,3,5-8,10-13,23H2,1-2H3,(H,24,28)(H,25,29)