C118H173FN30O30S — CID 159138853
ethyl 2-amino-2-[(2-cyclohexylacetyl)hydrazinylidene]acetate;ethyl 2-amino-2-[(2-cyclopentylacetyl)hydrazinylidene]acetate;ethyl 2-amino-2-(3-cyclopentylpropanoylhydrazinylidene)acetate;ethyl 2-amino-2-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]acetate;ethyl 2-amino-2-(4-methylpentanoylhydrazinylidene)acetate;ethyl 2-amino-2-[[2-(4-methylphenyl)acetyl]hydrazinylidene]acetate;ethyl 2-amino-2-[(2-phenylacetyl)hydrazinylidene]acetate;ethyl 2-amino-2-(2-phenylpropanoylhydrazinylidene)acetate;ethyl 2-amino-2-(3-phenylpropanoylhydrazinylidene)acetate;ethyl 2-amino-2-[(2-thiophen-2-ylacetyl)hydrazinylidene]acetate (PubChem CID 159138853) has the molecular formula C118H173FN30O30S and a molecular weight of 2542.93 g/mol. Its IUPAC name is ethyl 2-amino-2-[(2-cyclohexylacetyl)hydrazinylidene]acetate;ethyl 2-amino-2-[(2-cyclopentylacetyl)hydrazinylidene]acetate;ethyl 2-amino-2-(3-cyclopentylpropanoylhydrazinylidene)acetate;ethyl 2-amino-2-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]acetate;ethyl 2-amino-2-(4-methylpentanoylhydrazinylidene)acetate;ethyl 2-amino-2-[[2-(4-methylphenyl)acetyl]hydrazinylidene]acetate;ethyl 2-amino-2-[(2-phenylacetyl)hydrazinylidene]acetate;ethyl 2-amino-2-(2-phenylpropanoylhydrazinylidene)acetate;ethyl 2-amino-2-(3-phenylpropanoylhydrazinylidene)acetate;ethyl 2-amino-2-[(2-thiophen-2-ylacetyl)hydrazinylidene]acetate.
| Compound Name | ethyl 2-amino-2-[(2-cyclohexylacetyl)hydrazinylidene]acetate;ethyl 2-amino-2-[(2-cyclopentylacetyl)hydrazinylidene]acetate;ethyl 2-amino-2-(3-cyclopentylpropanoylhydrazinylidene)acetate;ethyl 2-amino-2-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]acetate;ethyl 2-amino-2-(4-methylpentanoylhydrazinylidene)acetate;ethyl 2-amino-2-[[2-(4-methylphenyl)acetyl]hydrazinylidene]acetate;ethyl 2-amino-2-[(2-phenylacetyl)hydrazinylidene]acetate;ethyl 2-amino-2-(2-phenylpropanoylhydrazinylidene)acetate;ethyl 2-amino-2-(3-phenylpropanoylhydrazinylidene)acetate;ethyl 2-amino-2-[(2-thiophen-2-ylacetyl)hydrazinylidene]acetate |
|---|---|
| PubChem CID | 159138853 |
| Molecular Formula | C118H173FN30O30S |
| Molecular Weight | 2542.93 g/mol |
| Exact Mass | 2541.26 |
| IUPAC Name | ethyl 2-amino-2-[(2-cyclohexylacetyl)hydrazinylidene]acetate;ethyl 2-amino-2-[(2-cyclopentylacetyl)hydrazinylidene]acetate;ethyl 2-amino-2-(3-cyclopentylpropanoylhydrazinylidene)acetate;ethyl 2-amino-2-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]acetate;ethyl 2-amino-2-(4-methylpentanoylhydrazinylidene)acetate;ethyl 2-amino-2-[[2-(4-methylphenyl)acetyl]hydrazinylidene]acetate;ethyl 2-amino-2-[(2-phenylacetyl)hydrazinylidene]acetate;ethyl 2-amino-2-(2-phenylpropanoylhydrazinylidene)acetate;ethyl 2-amino-2-(3-phenylpropanoylhydrazinylidene)acetate;ethyl 2-amino-2-[(2-thiophen-2-ylacetyl)hydrazinylidene]acetate |
| SMILES | CCOC(=O)C(N)=NNC(=O)C(C)c1ccccc1.CCOC(=O)C(N)=NNC(=O)CC1CCCC1.CCOC(=O)C(N)=NNC(=O)CC1CCCCC1.CCOC(=O)C(N)=NNC(=O)CCC(C)C.CCOC(=O)C(N)=NNC(=O)CCC1CCCC1.CCOC(=O)C(N)=NNC(=O)CCc1ccccc1.CCOC(=O)C(N)=NNC(=O)Cc1ccc(C)cc1.CCOC(=O)C(N)=NNC(=O)Cc1ccc(F)cc1.CCOC(=O)C(N)=NNC(=O)Cc1ccccc1.CCOC(=O)C(N)=NNC(=O)Cc1cccs1 |
| InChI | InChI=1S/3C13H17N3O3.C12H14FN3O3.2C12H21N3O3.C12H15N3O3.C11H19N3O3.C10H13N3O3S.C10H19N3O3/c1-3-19-13(18)12(14)16-15-11(17)8-10-6-4-9(2)5-7-10;1-3-19-13(18)11(14)15-16-12(17)9(2)10-7-5-4-6-8-10;1-2-19-13(18)12(14)16-15-11(17)9-8-10-6-4-3-5-7-10;1-2-19-12(18)11(14)16-15-10(17)7-8-3-5-9(13)6-4-8;1-2-18-12(17)11(13)15-14-10(16)8-7-9-5-3-4-6-9;2*1-2-18-12(17)11(13)15-14-10(16)8-9-6-4-3-5-7-9;1-2-17-11(16)10(12)14-13-9(15)7-8-5-3-4-6-8;1-2-16-10(15)9(11)13-12-8(14)6-7-4-3-5-17-7;1-4-16-10(15)9(11)13-12-8(14)6-5-7(2)3/h4-7H,3,8H2,1-2H3,(H2,14,16)(H,15,17);4-9H,3H2,1-2H3,(H2,14,15)(H,16,17);3-7H,2,8-9H2,1H3,(H2,14,16)(H,15,17);3-6H,2,7H2,1H3,(H2,14,16)(H,15,17);2*9H,2-8H2,1H3,(H2,13,15)(H,14,16);3-7H,2,8H2,1H3,(H2,13,15)(H,14,16);8H,2-7H2,1H3,(H2,12,14)(H,13,15);3-5H,2,6H2,1H3,(H2,11,13)(H,12,14);7H,4-6H2,1-3H3,(H2,11,13)(H,12,14) |
| InChIKey | KHVPMPDSBAQLIH-UHFFFAOYSA-N |
| XLogP | 5.25 |
| TPSA | 937.80 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 180 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2542.93 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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