A1D6F
Summary
| Name: | 4-[(~{S})-[(2~{R},5~{S})-2,5-dimethyl-4-prop-2-enyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide |
| Formula: | C28 H39 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 449.628 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[(~{S})-[(2~{R},5~{S})-2,5-dimethyl-4-prop-2-enyl-piperazin-1-yl]-(3-methoxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3/t21-,22+,27-/m0/s1 |
| InChIKey | InChI | 1.06 | KQWVAUSXZDRQPZ-XXAUWVGASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)C(=O)c1ccc(cc1)[C@H](N2C[C@H](C)N(CC=C)C[C@H]2C)c3cccc(OC)c3 |
| SMILES | CACTVS | 3.385 | CCN(CC)C(=O)c1ccc(cc1)[CH](N2C[CH](C)N(CC=C)C[CH]2C)c3cccc(OC)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)C(=O)c1ccc(cc1)[C@@H](c2cccc(c2)OC)N3C[C@@H](N(C[C@H]3C)CC=C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)C(=O)c1ccc(cc1)C(c2cccc(c2)OC)N3CC(N(CC3C)CC=C)C |
