ethyl 4-[1-azanyl-3-[2-(azepan-2-yl)phenyl]-1-oxidanylidene-hexan-2-yl]benzoate

Systemtic Name: ethyl 4-[1-azanyl-3-[2-(azepan-2-yl)phenyl]-1-oxidanylidene-hexan-2-yl]benzoate Openeye Name: ethyl 4-[2-[2-(azepan-2-yl)phenyl]-1-carbamoyl-pentyl]benzoate CAS Name: 4-[1-amino-3-[2-(2-azepanyl)phenyl]-1-oxohexan-2-yl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[1-amino-3-[2-(azepan-2-yl)phenyl]-1-oxohexan-2-yl]benzoate Traditional Name: 4-[2-[2-(azepan-2-yl)phenyl]-1-carbamoyl-pentyl]benzoic acid ethyl ester Formula: C27H36N2O3 MolecularWeight: 436.58634

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C1=CC=CC=C1C2CCCCCN2)C(C3=CC=C(C=C3)C(=O)OCC)C(=O)N

Isomeric SMILES

CCCC(C1=CC=CC=C1C2CCCCCN2)C(C3=CC=C(C=C3)C(=O)OCC)C(=O)N

InChI

InChI=1S/C27H36N2O3/c1-3-10-23(21-11-7-8-12-22(21)24-13-6-5-9-18-29-24)25(26(28)30)19-14-16-20(17-15-19)27(31)32-4-2/h7-8,11-12,14-17,23-25,29H,3-6,9-10,13,18H2,1-2H3,(H2,28,30)