4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoic acid

Systemtic Name: 4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoic acid Openeye Name: 4-[[4-[(4-benzyloxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoic acid CAS Name: 4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoic acid IUPAC Name: 4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoic acid Traditional Name: 4-[[4-(4-benzoxybenzyl)-1,4-diazepan-1-yl]methyl]benzoic acid Formula: C27H30N2O3 MolecularWeight: 430.5387

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)CC2=CC=C(C=C2)OCC3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1CN(CCN(C1)CC2=CC=C(C=C2)OCC3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C27H30N2O3/c30-27(31)25-11-7-22(8-12-25)19-28-15-4-16-29(18-17-28)20-23-9-13-26(14-10-23)32-21-24-5-2-1-3-6-24/h1-3,5-14H,4,15-21H2,(H,30,31)