3XT
Summary
| Name: | 4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide |
| Formula: | C16 H21 F N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 320.362 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-amino-3-fluoro-N-(1-{[(2Z)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide |
| OpenEye OEToolkits | 1.9.2 | 4-azanyl-N-[1-(2-azanylideneethylcarbamoyl)cyclohexyl]-3-fluoranyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc(N)c(F)c2 |
| InChI | InChI | 1.03 | InChI=1S/C16H21FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,8,10,18H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)/b18-8- |
| InChIKey | InChI | 1.03 | ULJOBOHEOALILQ-LSCVHKIXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccc(cc1F)C(=O)NC2(CCCCC2)C(=O)NCC=N |
| SMILES | CACTVS | 3.385 | Nc1ccc(cc1F)C(=O)NC2(CCCCC2)C(=O)NCC=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C\CNC(=O)C1(CCCCC1)NC(=O)c2ccc(c(c2)F)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1C(=O)NC2(CCCCC2)C(=O)NCC=N)F)N |
