0OT
Summary
| Name: | 2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one |
| Formula: | C21 H23 Br2 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 509.234 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one |
| OpenEye OEToolkits | 1.7.6 | 2-[3-[[3,5-bis(bromanyl)-2-ethoxy-phenyl]methylamino]propylamino]-1H-quinolin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1cc(c(OCC)c(Br)c1)CNCCCNC3=CC(=O)c2c(cccc2)N3 |
| InChI | InChI | 1.03 | InChI=1S/C21H23Br2N3O2/c1-2-28-21-14(10-15(22)11-17(21)23)13-24-8-5-9-25-20-12-19(27)16-6-3-4-7-18(16)26-20/h3-4,6-7,10-12,24H,2,5,8-9,13H2,1H3,(H2,25,26,27) |
| InChIKey | InChI | 1.03 | IAGLKMDFSLVFID-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCOc1c(Br)cc(Br)cc1CNCCCNC2=CC(=O)c3ccccc3N2 |
| SMILES | CACTVS | 3.370 | CCOc1c(Br)cc(Br)cc1CNCCCNC2=CC(=O)c3ccccc3N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3ccccc3N2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3ccccc3N2 |
