C98H133ClN10O23 — CID 161128996
tert-butyl N-[2-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-formylphenoxy)ethyl]-N-methylcarbamate;N-[2-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenoxy]ethyl]-N-methyl-5-phenylpentanamide;methane;3-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrrolidine-2,5-dione;pyrrolidine-2,5-dione;hydrochloride (PubChem CID 161128996) has the molecular formula C98H133ClN10O23 and a molecular weight of 1854.64 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-formylphenoxy)ethyl]-N-methylcarbamate;N-[2-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenoxy]ethyl]-N-methyl-5-phenylpentanamide;methane;3-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrrolidine-2,5-dione;pyrrolidine-2,5-dione;hydrochloride.
| Compound Name | tert-butyl N-[2-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-formylphenoxy)ethyl]-N-methylcarbamate;N-[2-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenoxy]ethyl]-N-methyl-5-phenylpentanamide;methane;3-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrrolidine-2,5-dione;pyrrolidine-2,5-dione;hydrochloride |
|---|---|
| PubChem CID | 161128996 |
| Molecular Formula | C98H133ClN10O23 |
| Molecular Weight | 1854.64 g/mol |
| Exact Mass | 1852.92 |
| IUPAC Name | tert-butyl N-[2-[4-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-(4-formylphenoxy)ethyl]-N-methylcarbamate;N-[2-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]phenoxy]ethyl]-N-methyl-5-phenylpentanamide;methane;3-[[4-[2-(methylamino)ethoxy]phenyl]methyl]pyrrolidine-2,5-dione;pyrrolidine-2,5-dione;hydrochloride |
| SMILES | C.C.CN(CCOc1ccc(/C=C2\CC(=O)NC2=O)cc1)C(=O)OC(C)(C)C.CN(CCOc1ccc(C=O)cc1)C(=O)OC(C)(C)C.CN(CCOc1ccc(CC2CC(=O)NC2=O)cc1)C(=O)CCCCc1ccccc1.CN(CCOc1ccc(CC2CC(=O)NC2=O)cc1)C(=O)OC(C)(C)C.CNCCOc1ccc(CC2CC(=O)NC2=O)cc1.Cl.O=C1CCC(=O)N1 |
| InChI | InChI=1S/C25H30N2O4.C19H26N2O5.C19H24N2O5.C15H21NO4.C14H18N2O3.C4H5NO2.2CH4.ClH/c1-27(24(29)10-6-5-9-19-7-3-2-4-8-19)15-16-31-22-13-11-20(12-14-22)17-21-18-23(28)26-25(21)30;2*1-19(2,3)26-18(24)21(4)9-10-25-15-7-5-13(6-8-15)11-14-12-16(22)20-17(14)23;1-15(2,3)20-14(18)16(4)9-10-19-13-7-5-12(11-17)6-8-13;1-15-6-7-19-12-4-2-10(3-5-12)8-11-9-13(17)16-14(11)18;6-3-1-2-4(7)5-3;;;/h2-4,7-8,11-14,21H,5-6,9-10,15-18H2,1H3,(H,26,28,30);5-8,14H,9-12H2,1-4H3,(H,20,22,23);5-8,11H,9-10,12H2,1-4H3,(H,20,22,23);5-8,11H,9-10H2,1-4H3;2-5,11,15H,6-9H2,1H3,(H,16,17,18);1-2H2,(H,5,6,7);2*1H4;1H/b;;14-11+;;;;;; |
| InChIKey | GMZXCJMMNZZYQI-GAJINLMUSA-N |
| XLogP | 11.99 |
| TPSA | 415.03 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 132 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1854.64 |
| LogP ≤ 5 | 11.99 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|