PXR
Summary
| Name: | N-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]methanamine |
| Formula: | C22 H27 N O2 |
| Formal charge: | 0 |
| Formula weight: | 337.455 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]methanamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H27NO2/c1-23-15-18-11-13-21(14-12-18)24-17-20-9-5-6-10-22(20)25-16-19-7-3-2-4-8-19/h2-4,6-8,10-11,13,23H,5,9,12,14-17H2,1H3 |
| InChIKey | InChI | 1.06 | JMIJSVWEMHQQSV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNCC1=CC=C(CC1)OCC2=C(OCc3ccccc3)C=CCC2 |
| SMILES | CACTVS | 3.385 | CNCC1=CC=C(CC1)OCC2=C(OCc3ccccc3)C=CCC2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNCC1=CC=C(CC1)OCC2=C(C=CCC2)OCc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNCC1=CC=C(CC1)OCC2=C(C=CCC2)OCc3ccccc3 |
