3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea

C57H69Cl2FN6O3 — CID 87696410

About 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea

3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea (PubChem CID 87696410) has the molecular formula C57H69Cl2FN6O3 and a molecular weight of 976.12 g/mol. Its IUPAC name is 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea
• PubChem CID: 87696410
• Molecular Formula: C57H69Cl2FN6O3
• Molecular Weight: 976.12 g/mol
• Exact Mass: 974.48
• IUPAC Name: 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea
• SMILES: CCc1c(N)cc(Cl)c(CC)c1NC(=O)N(Cc1ccc(OC)cc1F)c1ccc(C(C)C)cc1.CCc1c(N)cc(Cl)c(CC)c1NC(=O)N(c1ccc(C(C)C)cc1)C(C)c1ccc(C)cc1
• InChI: InChI=1S/C29H36ClN3O.C28H33ClFN3O2/c1-7-24-26(30)17-27(31)25(8-2)28(24)32-29(34)33(20(6)22-11-9-19(5)10-12-22)23-15-13-21(14-16-23)18(3)4;1-6-22-24(29)15-26(31)23(7-2)27(22)32-28(34)33(20-11-8-18(9-12-20)17(3)4)16-19-10-13-21(35-5)14-25(19)30/h9-18,20H,7-8,31H2,1-6H3,(H,32,34);8-15,17H,6-7,16,31H2,1-5H3,(H,32,34)
• InChIKey: GQXURVZTXLWDJF-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 125.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.12
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea?

The IUPAC name of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea (CID 87696410) is 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea.

What is the SMILES notation for 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea?

The canonical SMILES for 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea is CCc1c(N)cc(Cl)c(CC)c1NC(=O)N(Cc1ccc(OC)cc1F)c1ccc(C(C)C)cc1.CCc1c(N)cc(Cl)c(CC)c1NC(=O)N(c1ccc(C(C)C)cc1)C(C)c1ccc(C)cc1.

What is the InChIKey of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea?

The InChIKey is GQXURVZTXLWDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O.C28H33ClFN3O2/c1-7-24-26(30)17-27(31)25(8-2)28(24)32-29(34)33(20(6)22-11-9-19(5)10-12-22)23-15-13-21(14-16-23)18(3)4;1-6-22-24(29)15-26(31)23(7-2)27(22)32-28(34)33(20-11-8-18(9-12-20)17(3)4)16-19-10-13-21(35-5)14-25(19)30/h9-18,20H,7-8,31H2,1-6H3,(H,32,34);8-15,17H,6-7,16,31H2,1-5H3,(H,32,34).

What are the key properties of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea?

3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea has a molecular weight of 976.12 g/mol, XLogP of 15.84, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)urea;3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[1-(4-methylphenyl)ethyl]-1-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 87696410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).