C151H202N14O26S5 — CID 172980887
2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;(4-ethenylphenyl)methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetate;2-methyl-1-[9-methyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-morpholin-4-ylpropan-1-one;methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;(Z)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-yl-N-prop-2-enoxypropan-1-imine;2-[2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetyl]oxyethyl prop-2-enoate (PubChem CID 172980887) has the molecular formula C151H202N14O26S5 and a molecular weight of 2789.68 g/mol. Its IUPAC name is 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;(4-ethenylphenyl)methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetate;2-methyl-1-[9-methyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-morpholin-4-ylpropan-1-one;methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;(Z)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-yl-N-prop-2-enoxypropan-1-imine;2-[2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetyl]oxyethyl prop-2-enoate.
| Compound Name | 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;(4-ethenylphenyl)methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetate;2-methyl-1-[9-methyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-morpholin-4-ylpropan-1-one;methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;(Z)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-yl-N-prop-2-enoxypropan-1-imine;2-[2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetyl]oxyethyl prop-2-enoate |
|---|---|
| PubChem CID | 172980887 |
| Molecular Formula | C151H202N14O26S5 |
| Molecular Weight | 2789.68 g/mol |
| Exact Mass | 2787.35 |
| IUPAC Name | 2-benzyl-2-(dimethylamino)-1-(4-morpholin-4-ylphenyl)butan-1-one;(4-ethenylphenyl)methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetate;2-methyl-1-[9-methyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-2-morpholin-4-ylpropan-1-one;methyl 2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]oxyacetate;2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one;(Z)-2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-yl-N-prop-2-enoxypropan-1-imine;2-[2-[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino]peroxyacetyl]oxyethyl prop-2-enoate |
| SMILES | C=CC(=O)OCCOC(=O)COO/N=C(/c1ccc(SC)cc1)C(C)(C)N1CCOCC1.C=CCO/N=C(/c1ccc(SC)cc1)C(C)(C)N1CCOCC1.C=Cc1ccc(COC(=O)COO/N=C(/c2ccc(SC)cc2)C(C)(C)N2CCOCC2)cc1.CCC(Cc1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C.COC(=O)CO/N=C(/c1ccc(SC)cc1)C(C)(C)N1CCOCC1.CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1.Cn1c2ccc(C(=O)C(C)(C)N3CCOCC3)cc2c2cc(C(=O)C(C)(C)N3CCOCC3)ccc21 |
| InChI | InChI=1S/C29H37N3O4.C26H32N2O5S.C23H30N2O2.C22H30N2O7S.C18H26N2O4S.C18H26N2O2S.C15H21NO2S/c1-28(2,31-10-14-35-15-11-31)26(33)20-6-8-24-22(18-20)23-19-21(7-9-25(23)30(24)5)27(34)29(3,4)32-12-16-36-17-13-32;1-5-20-6-8-21(9-7-20)18-31-24(29)19-32-33-27-25(22-10-12-23(34-4)13-11-22)26(2,3)28-14-16-30-17-15-28;1-4-23(24(2)3,18-19-8-6-5-7-9-19)22(26)20-10-12-21(13-11-20)25-14-16-27-17-15-25;1-5-19(25)28-14-15-29-20(26)16-30-31-23-21(17-6-8-18(32-4)9-7-17)22(2,3)24-10-12-27-13-11-24;1-18(2,20-9-11-23-12-10-20)17(19-24-13-16(21)22-3)14-5-7-15(25-4)8-6-14;1-5-12-22-19-17(15-6-8-16(23-4)9-7-15)18(2,3)20-10-13-21-14-11-20;1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h6-9,18-19H,10-17H2,1-5H3;5-13H,1,14-19H2,2-4H3;5-13H,4,14-18H2,1-3H3;5-9H,1,10-16H2,2-4H3;5-8H,9-13H2,1-4H3;5-9H,1,10-14H2,2-4H3;4-7H,8-11H2,1-3H3/b;27-25-;;23-21-;2*19-17-; |
| InChIKey | UNGGSQYQOIFFMY-MFPAVFOBSA-N |
| XLogP | 23.12 |
| TPSA | 386.23 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 196 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2789.68 |
| LogP ≤ 5 | 23.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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