A1BT3
Summary
| Name: | N-[3-({[2-(4-{[(E)-(furan-3-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-3-carboximidamide |
| Formula: | C25 H25 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 427.498 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[3-({[2-(4-{[(E)-(furan-3-yl)(imino)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]furan-3-carboximidamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[4-[2-[[3-[[~{C}-(furan-3-yl)carbonimidoyl]amino]phenyl]methylamino]ethyl]phenyl]furan-3-carboximidamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1ccoc1)c1ccoc1 |
| InChI | InChI | 1.06 | InChI=1S/C25H25N5O2/c26-24(20-9-12-31-16-20)29-22-6-4-18(5-7-22)8-11-28-15-19-2-1-3-23(14-19)30-25(27)21-10-13-32-17-21/h1-7,9-10,12-14,16-17,28H,8,11,15H2,(H2,26,29)(H2,27,30) |
| InChIKey | InChI | 1.06 | CEQWSSYRTMNHBN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3cocc3)c2)cc1)c4cocc4 |
| SMILES | CACTVS | 3.385 | N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3cocc3)c2)cc1)c4cocc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [H]/N=C(\c1ccoc1)/Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N/[H])/c4ccoc4 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(cc(c1)NC(=N)c2ccoc2)CNCCc3ccc(cc3)NC(=N)c4ccoc4 |
