NT4
Summary
| Name: | N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide |
| Formula: | C27 H30 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 486.566 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide |
| OpenEye OEToolkits | 1.7.6 | N-(4-azanylcyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CCC(N)CC1)c4cc(Oc2ccc(C(=[N@H])N)cc2)cc(Oc3ccc(C(=[N@H])N)cc3)c4 |
| InChI | InChI | 1.03 | InChI=1S/C27H30N6O3/c28-19-5-7-20(8-6-19)33-27(34)18-13-23(35-21-9-1-16(2-10-21)25(29)30)15-24(14-18)36-22-11-3-17(4-12-22)26(31)32/h1-4,9-15,19-20H,5-8,28H2,(H3,29,30)(H3,31,32)(H,33,34)/t19-,20- |
| InChIKey | InChI | 1.03 | PCTUHSSCHRLPLB-MXVIHJGJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1CC[C@@H](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)cc(Oc4ccc(cc4)C(N)=N)c2 |
| SMILES | CACTVS | 3.385 | N[CH]1CC[CH](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)cc(Oc4ccc(cc4)C(N)=N)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\N)/c1ccc(cc1)Oc2cc(cc(c2)C(=O)NC3CCC(CC3)N)Oc4ccc(cc4)/C(=N/[H])/N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=N)N)Oc2cc(cc(c2)Oc3ccc(cc3)C(=N)N)C(=O)NC4CCC(CC4)N |
