CID | 1199973 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 748 |
pubchem_cactvs_hbond_acceptor | 7 |
pubchem_cactvs_hbond_donor | 1 |
pubchem_cactvs_rotatable_bond | 9 |
pubchem_cactvs_subskeys | AAADceB7OAAAAAAAAAAAAAAAAAAAASJEgAAwYMAAAAAAAEgB1AAAHgAQAAAADATBmAcwDoPABECIAqFSEAKCCAAkIAAIiIHOjMgfJjKEtT+nOSrkxhGeqYe43xJuIAABAAAAQABAAAIAAACAAAAAAAAAAA== |
pubchem_iupac_openeye_name | N-(1,3-benzodioxol-5-ylmethyl)-5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]furan-2-carboxamide |
pubchem_iupac_cas_name | N-(1,3-benzodioxol-5-ylmethyl)-5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furancarboxamide |
pubchem_iupac_systematic_name | N-(1,3-benzodioxol-5-ylmethyl)-5-[[1,3-benzodioxol-5-ylmethyl(phenylmethyl)amino]methyl]furan-2-carboxamide |
pubchem_iupac_traditional_name | 5-[[benzyl(piperonyl)amino]methyl]-N-piperonyl-2-furamide |
pubchem_nist_inchi | InChI=1S/C29H26N2O6/c32-29(30-14-21-6-9-24-27(12-21)35-18-33-24)26-11-8-23(37-26)17-31(15-20-4-2-1-3-5-20)16-22-7-10-25-28(13-22)36-19-34-25/h1-13H,14-19H2,(H,30,32) |
pubchem_cactvs_xlogp | 0 |
pubchem_exact_mass | 498.179087 |
pubchem_molecular_formula | C29H26N2O6 |
pubchem_molecular_weight | 498.52654 |
pubchem_openeye_can_smiles | C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6 |
pubchem_openeye_iso_smiles | C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=CC=C(O3)CN(CC4=CC=CC=C4)CC5=CC6=C(C=C5)OCO6 |
pubchem_cactvs_tpsa | 82.4 |
pubchem_monoisotopic_weight | 498.179087 |
pubchem_total_charge | 0 |
pubchem_heavy_atom_count | 37 |
pubchem_atom_def_stereo_count | 0 |
pubchem_atom_udef_stereo_count | 0 |
pubchem_bond_def_stereo_count | 0 |
pubchem_bond_udef_stereo_count | 0 |
pubchem_isotopic_atom_count | 0 |
pubchem_component_count | 1 |
pubchem_cactvs_tauto_count | 2 |
pubchem_bondannotations | 1 13 8
1 21 8
12 15 8
12 16 8
13 19 8
14 22 8
14 23 8
15 17 8
16 20 8
17 18 8
18 20 8
19 24 8
21 24 8
22 29 8
23 30 8
27 32 8
27 35 8
29 33 8
30 33 8
31 32 8
31 34 8
34 36 8
35 36 8 |