1-bromo-3-methylbenzene;1-tert-butyl-3-(4-chlorophenyl)-1-(4-methylphenyl)urea;carbon dioxide;1-chloro-4-isocyanatobenzene;3-(4-chlorophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;1-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;methyl 2-methyl-2-(4-methylanilino)propanoate

C138H141BrCl6N12O12 — CID 159881062

About 1-bromo-3-methylbenzene;1-tert-butyl-3-(4-chlorophenyl)-1-(4-methylphenyl)urea;carbon dioxide;1-chloro-4-isocyanatobenzene;3-(4-chlorophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;1-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;methyl 2-methyl-2-(4-methylanilino)propanoate

1-bromo-3-methylbenzene;1-tert-butyl-3-(4-chlorophenyl)-1-(4-methylphenyl)urea;carbon dioxide;1-chloro-4-isocyanatobenzene;3-(4-chlorophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;1-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;methyl 2-methyl-2-(4-methylanilino)propanoate (PubChem CID 159881062) has the molecular formula C138H141BrCl6N12O12 and a molecular weight of 2452.34 g/mol. Its IUPAC name is 1-bromo-3-methylbenzene;1-tert-butyl-3-(4-chlorophenyl)-1-(4-methylphenyl)urea;carbon dioxide;1-chloro-4-isocyanatobenzene;3-(4-chlorophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;1-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;methyl 2-methyl-2-(4-methylanilino)propanoate.

Molecular Properties

• Compound Name: 1-bromo-3-methylbenzene;1-tert-butyl-3-(4-chlorophenyl)-1-(4-methylphenyl)urea;carbon dioxide;1-chloro-4-isocyanatobenzene;3-(4-chlorophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;1-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;methyl 2-methyl-2-(4-methylanilino)propanoate
• PubChem CID: 159881062
• Molecular Formula: C138H141BrCl6N12O12
• Molecular Weight: 2452.34 g/mol
• Exact Mass: 2446.81
• IUPAC Name: 1-bromo-3-methylbenzene;1-tert-butyl-3-(4-chlorophenyl)-1-(4-methylphenyl)urea;carbon dioxide;1-chloro-4-isocyanatobenzene;3-(4-chlorophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;1-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;methyl 2-methyl-2-(4-methylanilino)propanoate
• SMILES: COC(=O)C(C)(C)Nc1ccc(C)cc1.Cc1ccc(N(C(=O)Nc2ccc(Cl)cc2)C(C)(C)C)cc1.Cc1ccc(N2C(=O)N(c3ccc(Cl)cc3)C(=O)C2(C)C)cc1.Cc1ccc(N2C(=O)N(c3ccc(Cl)cc3)C(O)(c3cccc(C)c3)C2(C)C)cc1.Cc1ccc(N2C(=O)N(c3ccc(Cl)cc3)C(c3cccc(C)c3)C2(C)C)cc1.Cc1ccc(N2C(=O)N(c3ccc(Cl)cc3)[C@H](c3cccc(C)c3)C2(C)C)cc1.Cc1cccc(Br)c1.O=C=Nc1ccc(Cl)cc1.O=C=O
• InChI: InChI=1S/C25H25ClN2O2.2C25H25ClN2O.C18H17ClN2O2.C18H21ClN2O.C12H17NO2.C7H7Br.C7H4ClNO.CO2/c1-17-8-12-21(13-9-17)27-23(29)28(22-14-10-20(26)11-15-22)25(30,24(27,3)4)19-7-5-6-18(2)16-19;2*1-17-8-12-22(13-9-17)28-24(29)27(21-14-10-20(26)11-15-21)23(25(28,3)4)19-7-5-6-18(2)16-19;1-12-4-8-15(9-5-12)21-17(23)20(16(22)18(21,2)3)14-10-6-13(19)7-11-14;1-13-5-11-16(12-6-13)21(18(2,3)4)17(22)20-15-9-7-14(19)8-10-15;1-9-5-7-10(8-6-9)13-12(2,3)11(14)15-4;1-6-3-2-4-7(8)5-6;8-6-1-3-7(4-2-6)9-5-10;2-1-3/h5-16,30H,1-4H3;2*5-16,23H,1-4H3;4-11H,1-3H3;5-12H,1-4H3,(H,20,22);5-8,13H,1-4H3;2-5H,1H3;1-4H;/t;23-;;;;;;;/m.1......./s1
• InChIKey: NTNKTAHSIOJKGD-XSJZCCMPSA-N
• XLogP: 36.60
• TPSA: 265.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2452.34
LogP ≤ 5	36.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylbenzene;1-tert-butyl-3-(4-chlorophenyl)-1-(4-methylphenyl)urea;carbon dioxide;1-chloro-4-isocyanatobenzene;3-(4-chlorophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;1-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;methyl 2-methyl-2-(4-methylanilino)propanoate?

The IUPAC name of 1-bromo-3-methylbenzene;1-tert-butyl-3-(4-chlorophenyl)-1-(4-methylphenyl)urea;carbon dioxide;1-chloro-4-isocyanatobenzene;3-(4-chlorophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;1-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;methyl 2-methyl-2-(4-methylanilino)propanoate (CID 159881062) is 1-bromo-3-methylbenzene;1-tert-butyl-3-(4-chlorophenyl)-1-(4-methylphenyl)urea;carbon dioxide;1-chloro-4-isocyanatobenzene;3-(4-chlorophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;1-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;methyl 2-methyl-2-(4-methylanilino)propanoate.

What is the SMILES notation for 1-bromo-3-methylbenzene;1-tert-butyl-3-(4-chlorophenyl)-1-(4-methylphenyl)urea;carbon dioxide;1-chloro-4-isocyanatobenzene;3-(4-chlorophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;1-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;methyl 2-methyl-2-(4-methylanilino)propanoate?

The canonical SMILES for 1-bromo-3-methylbenzene;1-tert-butyl-3-(4-chlorophenyl)-1-(4-methylphenyl)urea;carbon dioxide;1-chloro-4-isocyanatobenzene;3-(4-chlorophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;1-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;methyl 2-methyl-2-(4-methylanilino)propanoate is COC(=O)C(C)(C)Nc1ccc(C)cc1.Cc1ccc(N(C(=O)Nc2ccc(Cl)cc2)C(C)(C)C)cc1.Cc1ccc(N2C(=O)N(c3ccc(Cl)cc3)C(=O)C2(C)C)cc1.Cc1ccc(N2C(=O)N(c3ccc(Cl)cc3)C(O)(c3cccc(C)c3)C2(C)C)cc1.Cc1ccc(N2C(=O)N(c3ccc(Cl)cc3)C(c3cccc(C)c3)C2(C)C)cc1.Cc1ccc(N2C(=O)N(c3ccc(Cl)cc3)[C@H](c3cccc(C)c3)C2(C)C)cc1.Cc1cccc(Br)c1.O=C=Nc1ccc(Cl)cc1.O=C=O.

What is the InChIKey of 1-bromo-3-methylbenzene;1-tert-butyl-3-(4-chlorophenyl)-1-(4-methylphenyl)urea;carbon dioxide;1-chloro-4-isocyanatobenzene;3-(4-chlorophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;1-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;methyl 2-methyl-2-(4-methylanilino)propanoate?

The InChIKey is NTNKTAHSIOJKGD-XSJZCCMPSA-N. The full InChI is InChI=1S/C25H25ClN2O2.2C25H25ClN2O.C18H17ClN2O2.C18H21ClN2O.C12H17NO2.C7H7Br.C7H4ClNO.CO2/c1-17-8-12-21(13-9-17)27-23(29)28(22-14-10-20(26)11-15-22)25(30,24(27,3)4)19-7-5-6-18(2)16-19;2*1-17-8-12-22(13-9-17)28-24(29)27(21-14-10-20(26)11-15-21)23(25(28,3)4)19-7-5-6-18(2)16-19;1-12-4-8-15(9-5-12)21-17(23)20(16(22)18(21,2)3)14-10-6-13(19)7-11-14;1-13-5-11-16(12-6-13)21(18(2,3)4)17(22)20-15-9-7-14(19)8-10-15;1-9-5-7-10(8-6-9)13-12(2,3)11(14)15-4;1-6-3-2-4-7(8)5-6;8-6-1-3-7(4-2-6)9-5-10;2-1-3/h5-16,30H,1-4H3;2*5-16,23H,1-4H3;4-11H,1-3H3;5-12H,1-4H3,(H,20,22);5-8,13H,1-4H3;2-5H,1H3;1-4H;/t;23-;;;;;;;/m.1......./s1.

What are the key properties of 1-bromo-3-methylbenzene;1-tert-butyl-3-(4-chlorophenyl)-1-(4-methylphenyl)urea;carbon dioxide;1-chloro-4-isocyanatobenzene;3-(4-chlorophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;1-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;methyl 2-methyl-2-(4-methylanilino)propanoate?

1-bromo-3-methylbenzene;1-tert-butyl-3-(4-chlorophenyl)-1-(4-methylphenyl)urea;carbon dioxide;1-chloro-4-isocyanatobenzene;3-(4-chlorophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;1-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;methyl 2-methyl-2-(4-methylanilino)propanoate has a molecular weight of 2452.34 g/mol, XLogP of 36.60, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-methylbenzene;1-tert-butyl-3-(4-chlorophenyl)-1-(4-methylphenyl)urea;carbon dioxide;1-chloro-4-isocyanatobenzene;3-(4-chlorophenyl)-5,5-dimethyl-1-(4-methylphenyl)imidazolidine-2,4-dione;1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;(5R)-1-(4-chlorophenyl)-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;1-(4-chlorophenyl)-5-hydroxy-4,4-dimethyl-5-(3-methylphenyl)-3-(4-methylphenyl)imidazolidin-2-one;methyl 2-methyl-2-(4-methylanilino)propanoate is sourced from PubChem (CID 159881062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).