S9Z
Summary
| Name: | ~{N}-[3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonylphenyl]-2-ethyl-2-methanoyl-butanamide |
| Formula: | C25 H30 Br N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 500.428 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonylphenyl]-2-ethyl-2-methanoyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C25H30BrN3O3/c1-3-25(4-2,18-30)24(32)27-22-7-5-6-20(16-22)23(31)29-14-12-28(13-15-29)17-19-8-10-21(26)11-9-19/h5-11,16,18H,3-4,12-15,17H2,1-2H3,(H,27,32) |
| InChIKey | InChI | 1.03 | OHVWTLFLVCPRSC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3 |
| SMILES | CACTVS | 3.385 | CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(cc3)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(cc3)Br |
