| CID | 1199981 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 722 |
| pubchem_cactvs_hbond_acceptor | 6 |
| pubchem_cactvs_hbond_donor | 0 |
| pubchem_cactvs_rotatable_bond | 7 |
| pubchem_cactvs_subskeys | AAADceB7OAAAAAAAAAAAAAAAAAAAASJAAAA8YIAAAAAAAEgB0AAAHgAAAAAADATBmAcyDoMABECIAqFSEAKCCAAkIAAIiAHOjMgfZjKEtT+3OSrkxhGeqYe43xJuIAABAAAAQABAAAIAAACAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | 1-[4-[5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone |
| pubchem_iupac_cas_name | 1-[4-[[5-[[1,3-benzodioxol-5-ylmethyl(benzyl)amino]methyl]-2-furyl]-oxomethyl]-1-piperazinyl]ethanone |
| pubchem_iupac_systematic_name | 1-[4-[5-[[1,3-benzodioxol-5-ylmethyl(phenylmethyl)amino]methyl]furan-2-yl]carbonylpiperazin-1-yl]ethanone |
| pubchem_iupac_traditional_name | 1-[4-[5-[[benzyl(piperonyl)amino]methyl]-2-furoyl]piperazino]ethanone |
| pubchem_nist_inchi | InChI=1S/C27H29N3O5/c1-20(31)29-11-13-30(14-12-29)27(32)25-10-8-23(35-25)18-28(16-21-5-3-2-4-6-21)17-22-7-9-24-26(15-22)34-19-33-24/h2-10,15H,11-14,16-19H2,1H3 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 475.210721 |
| pubchem_molecular_formula | C27H29N3O5 |
| pubchem_molecular_weight | 475.53626 |
| pubchem_openeye_can_smiles | CC(=O)N1CCN(CC1)C(=O)C2=CC=C(O2)CN(CC3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5 |
| pubchem_openeye_iso_smiles | CC(=O)N1CCN(CC1)C(=O)C2=CC=C(O2)CN(CC3=CC=CC=C3)CC4=CC5=C(C=C4)OCO5 |
| pubchem_cactvs_tpsa | 75.5 |
| pubchem_monoisotopic_weight | 475.210721 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 35 |
| 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 18 8
16 21 8
18 22 8
20 25 8
20 26 8
21 22 8
24 30 8
24 31 8
25 27 8
26 29 8
27 28 8
28 29 8
30 33 8
31 34 8
33 35 8
34 35 8 |
