| CID | 1199965 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 754 |
| pubchem_cactvs_hbond_acceptor | 7 |
| pubchem_cactvs_hbond_donor | 0 |
| pubchem_cactvs_rotatable_bond | 9 |
| pubchem_cactvs_subskeys | AAADceB7OAAAAAAAAAAAAAAAAAAAASJAAAA8YIAAAAAAAEgB0AAAHgAAAAAADAThmAcyDoMABECIAqFSGAKCCAAkIAAIiAHOjMgfZjKEtT+/OSrkxhGeqYe43xJuIAABAAAAQABAAAIAAACAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate |
| pubchem_iupac_cas_name | 4-[[5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester |
| pubchem_iupac_systematic_name | ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl(phenylmethyl)amino]methyl]furan-2-yl]carbonylpiperazine-1-carboxylate |
| pubchem_iupac_traditional_name | 4-[5-[[benzyl(piperonyl)amino]methyl]-2-furoyl]piperazine-1-carboxylic acid ethyl ester |
| pubchem_nist_inchi | InChI=1S/C28H31N3O6/c1-2-34-28(33)31-14-12-30(13-15-31)27(32)25-11-9-23(37-25)19-29(17-21-6-4-3-5-7-21)18-22-8-10-24-26(16-22)36-20-35-24/h3-11,16H,2,12-15,17-20H2,1H3 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 505.221286 |
| pubchem_molecular_formula | C28H31N3O6 |
| pubchem_molecular_weight | 505.56224 |
| pubchem_openeye_can_smiles | CCOC(=O)N1CCN(CC1)C(=O)C2=CC=C(O2)CN(CC3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5 |
| pubchem_openeye_iso_smiles | CCOC(=O)N1CCN(CC1)C(=O)C2=CC=C(O2)CN(CC3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5 |
| pubchem_cactvs_tpsa | 84.7 |
| pubchem_monoisotopic_weight | 505.221286 |
| 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 | 1 |
| pubchem_bondannotations | 1 16 8
1 19 8
16 22 8
19 23 8
21 25 8
21 26 8
22 23 8
24 30 8
24 31 8
25 27 8
26 29 8
27 28 8
28 29 8
30 34 8
31 35 8
34 36 8
35 36 8 |
