C128H175ClN16O13 — CID 159838666
2-chloro-4-(2-methylpropyl)pyridine;1,1-dimethyl-3-[4-(2-methylpropyl)phenyl]urea;3-methyl-5-[4-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-methyl-5-[3-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-[3-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-[4-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-[[3-(2-methylpropyl)phenyl]methyl]imidazolidine-2,4-dione;4-[[4-(2-methylpropyl)phenyl]methyl]morpholine;4-[4-(2-methylpropyl)phenyl]morpholine;4-(2-methylpropyl)pyridine (PubChem CID 159838666) has the molecular formula C128H175ClN16O13 and a molecular weight of 2181.36 g/mol. Its IUPAC name is 2-chloro-4-(2-methylpropyl)pyridine;1,1-dimethyl-3-[4-(2-methylpropyl)phenyl]urea;3-methyl-5-[4-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-methyl-5-[3-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-[3-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-[4-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-[[3-(2-methylpropyl)phenyl]methyl]imidazolidine-2,4-dione;4-[[4-(2-methylpropyl)phenyl]methyl]morpholine;4-[4-(2-methylpropyl)phenyl]morpholine;4-(2-methylpropyl)pyridine.
| Compound Name | 2-chloro-4-(2-methylpropyl)pyridine;1,1-dimethyl-3-[4-(2-methylpropyl)phenyl]urea;3-methyl-5-[4-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-methyl-5-[3-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-[3-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-[4-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-[[3-(2-methylpropyl)phenyl]methyl]imidazolidine-2,4-dione;4-[[4-(2-methylpropyl)phenyl]methyl]morpholine;4-[4-(2-methylpropyl)phenyl]morpholine;4-(2-methylpropyl)pyridine |
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| PubChem CID | 159838666 |
| Molecular Formula | C128H175ClN16O13 |
| Molecular Weight | 2181.36 g/mol |
| Exact Mass | 2179.32 |
| IUPAC Name | 2-chloro-4-(2-methylpropyl)pyridine;1,1-dimethyl-3-[4-(2-methylpropyl)phenyl]urea;3-methyl-5-[4-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-methyl-5-[3-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-[3-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-[4-(2-methylpropyl)phenyl]imidazolidine-2,4-dione;5-[[3-(2-methylpropyl)phenyl]methyl]imidazolidine-2,4-dione;4-[[4-(2-methylpropyl)phenyl]methyl]morpholine;4-[4-(2-methylpropyl)phenyl]morpholine;4-(2-methylpropyl)pyridine |
| SMILES | CC(C)Cc1ccc(C2NC(=O)N(C)C2=O)cc1.CC(C)Cc1ccc(C2NC(=O)NC2=O)cc1.CC(C)Cc1ccc(CN2CCOCC2)cc1.CC(C)Cc1ccc(N2CCOCC2)cc1.CC(C)Cc1ccc(NC(=O)N(C)C)cc1.CC(C)Cc1cccc(C2(C)NC(=O)NC2=O)c1.CC(C)Cc1cccc(C2NC(=O)NC2=O)c1.CC(C)Cc1cccc(CC2NC(=O)NC2=O)c1.CC(C)Cc1ccnc(Cl)c1.CC(C)Cc1ccncc1 |
| InChI | InChI=1S/C15H23NO.3C14H18N2O2.C14H21NO.2C13H16N2O2.C13H20N2O.C9H12ClN.C9H13N/c1-13(2)11-14-3-5-15(6-4-14)12-16-7-9-17-10-8-16;1-9(2)8-10-4-6-11(7-5-10)12-13(17)16(3)14(18)15-12;1-9(2)7-10-5-4-6-11(8-10)14(3)12(17)15-13(18)16-14;1-9(2)6-10-4-3-5-11(7-10)8-12-13(17)16-14(18)15-12;1-12(2)11-13-3-5-14(6-4-13)15-7-9-16-10-8-15;1-8(2)7-9-3-5-10(6-4-9)11-12(16)15-13(17)14-11;1-8(2)6-9-4-3-5-10(7-9)11-12(16)15-13(17)14-11;1-10(2)9-11-5-7-12(8-6-11)14-13(16)15(3)4;1-7(2)5-8-3-4-11-9(10)6-8;1-8(2)7-9-3-5-10-6-4-9/h3-6,13H,7-12H2,1-2H3;4-7,9,12H,8H2,1-3H3,(H,15,18);4-6,8-9H,7H2,1-3H3,(H2,15,16,17,18);3-5,7,9,12H,6,8H2,1-2H3,(H2,15,16,17,18);3-6,12H,7-11H2,1-2H3;3-6,8,11H,7H2,1-2H3,(H2,14,15,16,17);3-5,7-8,11H,6H2,1-2H3,(H2,14,15,16,17);5-8,10H,9H2,1-4H3,(H,14,16);3-4,6-7H,5H2,1-2H3;3-6,8H,7H2,1-2H3 |
| InChIKey | NOKFOIGJWZJPEZ-UHFFFAOYSA-N |
| XLogP | 22.85 |
| TPSA | 365.27 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 158 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2181.36 |
| LogP ≤ 5 | 22.85 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
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