CID | 1199993 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 621 |
pubchem_cactvs_hbond_acceptor | 5 |
pubchem_cactvs_hbond_donor | 1 |
pubchem_cactvs_rotatable_bond | 11 |
pubchem_cactvs_subskeys | AAADceB7MQAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAAAB1AAAHwAQAAAADATBmA4yBoPABECIAqFSEAKCCAAkIAAIiIHODMgOJjKEtT+HOSjk1hGYqYeY34JuIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== |
pubchem_iupac_openeye_name | 5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-phenethyl-furan-2-carboxamide |
pubchem_iupac_cas_name | 5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-phenethyl-2-furancarboxamide |
pubchem_iupac_systematic_name | 5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-phenethyl-furan-2-carboxamide |
pubchem_iupac_traditional_name | 5-[[(3-fluorobenzyl)-p-anisyl-amino]methyl]-N-phenethyl-2-furamide |
pubchem_nist_inchi | InChI=1S/C29H29FN2O3/c1-34-26-12-10-23(11-13-26)19-32(20-24-8-5-9-25(30)18-24)21-27-14-15-28(35-27)29(33)31-17-16-22-6-3-2-4-7-22/h2-15,18H,16-17,19-21H2,1H3,(H,31,33) |
pubchem_cactvs_xlogp | 0 |
pubchem_exact_mass | 472.216221 |
pubchem_molecular_formula | C29H29FN2O3 |
pubchem_molecular_weight | 472.550563 |
pubchem_openeye_can_smiles | COC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)NCCC4=CC=CC=C4 |
pubchem_openeye_iso_smiles | COC1=CC=C(C=C1)CN(CC2=CC(=CC=C2)F)CC3=CC=C(O3)C(=O)NCCC4=CC=CC=C4 |
pubchem_cactvs_tpsa | 54.7 |
pubchem_monoisotopic_weight | 472.216221 |
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 | 2 |
pubchem_bondannotations | 10 13 8
11 14 8
11 15 8
12 17 8
12 18 8
13 19 8
14 22 8
15 23 8
16 19 8
17 26 8
18 27 8
2 10 8
2 16 8
22 25 8
23 25 8
26 29 8
27 29 8
28 30 8
28 31 8
30 32 8
31 33 8
32 34 8
33 34 8 |