PK9
Summary
| Name: | tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate |
| Formula: | C17 H27 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 321.415 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl {6-oxo-6-[(pyridin-3-ylmethyl)amino]hexyl}carbamate |
| OpenEye OEToolkits | 1.7.6 | tert-butyl N-[6-oxidanylidene-6-(pyridin-3-ylmethylamino)hexyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC(C)(C)C)NCCCCCC(=O)NCc1cccnc1 |
| InChI | InChI | 1.03 | InChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)19-11-6-4-5-9-15(21)20-13-14-8-7-10-18-12-14/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H,19,22)(H,20,21) |
| InChIKey | InChI | 1.03 | LDXDSDSWWMTDPA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1 |
