0P8
Summary
| Name: | 2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one |
| Formula: | C20 H21 Br2 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 495.208 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one |
| OpenEye OEToolkits | 1.7.6 | 2-[3-[[3,5-bis(bromanyl)-2-methoxy-phenyl]methylamino]propylamino]-1H-quinolin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1cc(c(OC)c(Br)c1)CNCCCNC3=CC(=O)c2c(cccc2)N3 |
| InChI | InChI | 1.03 | InChI=1S/C20H21Br2N3O2/c1-27-20-13(9-14(21)10-16(20)22)12-23-7-4-8-24-19-11-18(26)15-5-2-3-6-17(15)25-19/h2-3,5-6,9-11,23H,4,7-8,12H2,1H3,(H2,24,25,26) |
| InChIKey | InChI | 1.03 | YDCWHIAOHSUPCM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1c(Br)cc(Br)cc1CNCCCNC2=CC(=O)c3ccccc3N2 |
| SMILES | CACTVS | 3.370 | COc1c(Br)cc(Br)cc1CNCCCNC2=CC(=O)c3ccccc3N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3ccccc3N2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1c(cc(cc1Br)Br)CNCCCNC2=CC(=O)c3ccccc3N2 |
