KT1
Summary
Name: | 4-{[3-(4-hydroxy-2-methoxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione |
Formula: | C18 H18 N2 O4 |
Formal charge: | 0 |
Formula weight: | 326.347 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 4-{[3-(4-hydroxy-2-methoxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione |
OpenEye OEToolkits | 2.0.7 | 4-[3-(2-methoxy-4-oxidanyl-phenyl)propylamino]isoindole-1,3-dione |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c2cc1C(=O)NC(c1c(c2)NCCCc3c(OC)cc(cc3)O)=O |
InChI | InChI | 1.03 | InChI=1S/C18H18N2O4/c1-24-15-10-12(21)8-7-11(15)4-3-9-19-14-6-2-5-13-16(14)18(23)20-17(13)22/h2,5-8,10,19,21H,3-4,9H2,1H3,(H,20,22,23) |
InChIKey | InChI | 1.03 | MCHANSUEWHRRRQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(O)ccc1CCCNc2cccc3C(=O)NC(=O)c23 |
SMILES | CACTVS | 3.385 | COc1cc(O)ccc1CCCNc2cccc3C(=O)NC(=O)c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc(ccc1CCCNc2cccc3c2C(=O)NC3=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc(ccc1CCCNc2cccc3c2C(=O)NC3=O)O |