C132H154N18O22 — CID 161482583
4-[2-(4-benzylpiperazin-1-yl)-1-hydroxyethyl]phenol;4-[2-(2,3-dihydro-1H-inden-1-ylamino)-1-hydroxyethyl]phenol;4-[2-(3,4-dihydro-2H-quinolin-1-yl)-1-hydroxyethyl]phenol;4-[1-hydroxy-2-(4-methoxyanilino)ethyl]phenol;4-[1-hydroxy-2-[(6-methoxypyrimidin-4-yl)amino]ethyl]phenol;4-[1-hydroxy-2-(2-methylpiperidin-1-yl)ethyl]phenol;4-[1-hydroxy-2-[(5-nitropyrimidin-2-yl)amino]ethyl]phenol;4-[1-hydroxy-2-(pyridin-2-ylamino)ethyl]phenol;4-[1-hydroxy-2-(pyrimidin-5-ylamino)ethyl]phenol (PubChem CID 161482583) has the molecular formula C132H154N18O22 and a molecular weight of 2344.79 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazin-1-yl)-1-hydroxyethyl]phenol;4-[2-(2,3-dihydro-1H-inden-1-ylamino)-1-hydroxyethyl]phenol;4-[2-(3,4-dihydro-2H-quinolin-1-yl)-1-hydroxyethyl]phenol;4-[1-hydroxy-2-(4-methoxyanilino)ethyl]phenol;4-[1-hydroxy-2-[(6-methoxypyrimidin-4-yl)amino]ethyl]phenol;4-[1-hydroxy-2-(2-methylpiperidin-1-yl)ethyl]phenol;4-[1-hydroxy-2-[(5-nitropyrimidin-2-yl)amino]ethyl]phenol;4-[1-hydroxy-2-(pyridin-2-ylamino)ethyl]phenol;4-[1-hydroxy-2-(pyrimidin-5-ylamino)ethyl]phenol.
| Compound Name | 4-[2-(4-benzylpiperazin-1-yl)-1-hydroxyethyl]phenol;4-[2-(2,3-dihydro-1H-inden-1-ylamino)-1-hydroxyethyl]phenol;4-[2-(3,4-dihydro-2H-quinolin-1-yl)-1-hydroxyethyl]phenol;4-[1-hydroxy-2-(4-methoxyanilino)ethyl]phenol;4-[1-hydroxy-2-[(6-methoxypyrimidin-4-yl)amino]ethyl]phenol;4-[1-hydroxy-2-(2-methylpiperidin-1-yl)ethyl]phenol;4-[1-hydroxy-2-[(5-nitropyrimidin-2-yl)amino]ethyl]phenol;4-[1-hydroxy-2-(pyridin-2-ylamino)ethyl]phenol;4-[1-hydroxy-2-(pyrimidin-5-ylamino)ethyl]phenol |
|---|---|
| PubChem CID | 161482583 |
| Molecular Formula | C132H154N18O22 |
| Molecular Weight | 2344.79 g/mol |
| Exact Mass | 2343.15 |
| IUPAC Name | 4-[2-(4-benzylpiperazin-1-yl)-1-hydroxyethyl]phenol;4-[2-(2,3-dihydro-1H-inden-1-ylamino)-1-hydroxyethyl]phenol;4-[2-(3,4-dihydro-2H-quinolin-1-yl)-1-hydroxyethyl]phenol;4-[1-hydroxy-2-(4-methoxyanilino)ethyl]phenol;4-[1-hydroxy-2-[(6-methoxypyrimidin-4-yl)amino]ethyl]phenol;4-[1-hydroxy-2-(2-methylpiperidin-1-yl)ethyl]phenol;4-[1-hydroxy-2-[(5-nitropyrimidin-2-yl)amino]ethyl]phenol;4-[1-hydroxy-2-(pyridin-2-ylamino)ethyl]phenol;4-[1-hydroxy-2-(pyrimidin-5-ylamino)ethyl]phenol |
| SMILES | CC1CCCCN1CC(O)c1ccc(O)cc1.COc1cc(NCC(O)c2ccc(O)cc2)ncn1.COc1ccc(NCC(O)c2ccc(O)cc2)cc1.O=[N+]([O-])c1cnc(NCC(O)c2ccc(O)cc2)nc1.Oc1ccc(C(O)CN2CCCc3ccccc32)cc1.Oc1ccc(C(O)CN2CCN(Cc3ccccc3)CC2)cc1.Oc1ccc(C(O)CNC2CCc3ccccc32)cc1.Oc1ccc(C(O)CNc2ccccn2)cc1.Oc1ccc(C(O)CNc2cncnc2)cc1 |
| InChI | InChI=1S/C19H24N2O2.2C17H19NO2.C15H17NO3.C14H21NO2.C13H15N3O3.C13H14N2O2.C12H12N4O4.C12H13N3O2/c22-18-8-6-17(7-9-18)19(23)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16;19-15-9-7-14(8-10-15)17(20)12-18-11-3-5-13-4-1-2-6-16(13)18;19-14-8-5-13(6-9-14)17(20)11-18-16-10-7-12-3-1-2-4-15(12)16;1-19-14-8-4-12(5-9-14)16-10-15(18)11-2-6-13(17)7-3-11;1-11-4-2-3-9-15(11)10-14(17)12-5-7-13(16)8-6-12;1-19-13-6-12(15-8-16-13)14-7-11(18)9-2-4-10(17)5-3-9;16-11-6-4-10(5-7-11)12(17)9-15-13-3-1-2-8-14-13;17-10-3-1-8(2-4-10)11(18)7-15-12-13-5-9(6-14-12)16(19)20;16-11-3-1-9(2-4-11)12(17)7-15-10-5-13-8-14-6-10/h1-9,19,22-23H,10-15H2;1-2,4,6-10,17,19-20H,3,5,11-12H2;1-6,8-9,16-20H,7,10-11H2;2-9,15-18H,10H2,1H3;5-8,11,14,16-17H,2-4,9-10H2,1H3;2-6,8,11,17-18H,7H2,1H3,(H,14,15,16);1-8,12,16-17H,9H2,(H,14,15);1-6,11,17-18H,7H2,(H,13,14,15);1-6,8,12,15-17H,7H2 |
| InChIKey | WEOGZEQVCLGCHQ-UHFFFAOYSA-N |
| XLogP | 18.50 |
| TPSA | 601.11 Ų |
| H-Bond Donors | 24 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 172 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2344.79 |
| LogP ≤ 5 | 18.50 |
| H-Bond Donors ≤ 5 | 24 |
| H-Bond Acceptors ≤ 10 | 39 |
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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