1KV
Summary
| Name: | 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide |
| Formula: | C22 H33 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 419.515 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]acetamide |
| OpenEye OEToolkits | 1.7.6 | 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(1S,2S,5S)-2,5-dimethoxycyclohexyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CC(OC)CCC1OC)CN2CCN(CC2)Cc3ccc4OCOc4c3 |
| InChI | InChI | 1.03 | InChI=1S/C22H33N3O5/c1-27-17-4-6-19(28-2)18(12-17)23-22(26)14-25-9-7-24(8-10-25)13-16-3-5-20-21(11-16)30-15-29-20/h3,5,11,17-19H,4,6-10,12-15H2,1-2H3,(H,23,26)/t17-,18+,19+/m1/s1 |
| InChIKey | InChI | 1.03 | AOKPSAUXHJHABU-QYZOEREBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@@H]1CC[C@H](OC)[C@H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3 |
| SMILES | CACTVS | 3.370 | CO[CH]1CC[CH](OC)[CH](C1)NC(=O)CN2CCN(CC2)Cc3ccc4OCOc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CO[C@@H]1CC[C@@H]([C@H](C1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)OC |
| SMILES | OpenEye OEToolkits | 1.7.6 | COC1CCC(C(C1)NC(=O)CN2CCN(CC2)Cc3ccc4c(c3)OCO4)OC |
