3Y2
Summary
| Name: | 2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide |
| Formula: | C16 H21 Cl N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 336.817 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide |
| OpenEye OEToolkits | 1.9.2 | 2-azanyl-N-[1-(2-azanylideneethylcarbamoyl)cyclohexyl]-4-chloranyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc(Cl)cc2N |
| InChI | InChI | 1.03 | InChI=1S/C16H21ClN4O2/c17-11-4-5-12(13(19)10-11)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 | PCXBCOKRJKMVFF-QGMBQPNBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1cc(Cl)ccc1C(=O)NC2(CCCCC2)C(=O)NCC=N |
| SMILES | CACTVS | 3.385 | Nc1cc(Cl)ccc1C(=O)NC2(CCCCC2)C(=O)NCC=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C/CNC(=O)C1(CCCCC1)NC(=O)c2ccc(cc2N)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(c(cc1Cl)N)C(=O)NC2(CCCCC2)C(=O)NCC=N |
