[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

Systemtic Name: [1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate Openeye Name: [2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 4-[(isopropylcarbamoylamino)methyl]benzoate CAS Name: 4-[[[oxo-(propan-2-ylamino)methyl]amino]methyl]benzoic acid [1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate Traditional Name: 4-[(isopropylcarbamoylamino)methyl]benzoic acid [2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C21H31N3O4 MolecularWeight: 389.48854

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC(=O)NCC1=CC=C(C=C1)C(=O)OC(C)C(=O)N2CCCCCC2

Isomeric SMILES

CC(C)NC(=O)NCC1=CC=C(C=C1)C(=O)OC(C)C(=O)N2CCCCCC2

InChI

InChI=1S/C21H31N3O4/c1-15(2)23-21(27)22-14-17-8-10-18(11-9-17)20(26)28-16(3)19(25)24-12-6-4-5-7-13-24/h8-11,15-16H,4-7,12-14H2,1-3H3,(H2,22,23,27)