KCE
Summary
| Name: | [(1~{S},2~{R})-1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]diazane |
| Formula: | C23 H30 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 422.523 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(1~{S},2~{R})-1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]diazane |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H30N6O2/c1-15(11-16-5-8-18(9-6-16)23(2,3)4)21(25-24)22-26-27-28-29(22)13-17-7-10-19-20(12-17)31-14-30-19/h5-10,12,15,21,25H,11,13-14,24H2,1-4H3/t15-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | BBOIZOIQFPNBML-VFNWGFHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](Cc1ccc(cc1)C(C)(C)C)[C@H](NN)c2nnnn2Cc3ccc4OCOc4c3 |
| SMILES | CACTVS | 3.385 | C[CH](Cc1ccc(cc1)C(C)(C)C)[CH](NN)c2nnnn2Cc3ccc4OCOc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](Cc1ccc(cc1)C(C)(C)C)[C@@H](c2nnnn2Cc3ccc4c(c3)OCO4)NN |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(Cc1ccc(cc1)C(C)(C)C)C(c2nnnn2Cc3ccc4c(c3)OCO4)NN |
