3-(4-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea

C27H26ClN3O2 — CID 3194694

About 3-(4-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea

3-(4-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea (PubChem CID 3194694) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea
• PubChem CID: 3194694
• Molecular Formula: C27H26ClN3O2
• Molecular Weight: 459.98 g/mol
• Exact Mass: 459.17
• IUPAC Name: 3-(4-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea
• SMILES: CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccc(Cl)cc3)cc2c1
• InChI: InChI=1S/C27H26ClN3O2/c1-3-19-8-13-25-21(14-19)15-22(26(32)30-25)17-31(16-20-6-4-18(2)5-7-20)27(33)29-24-11-9-23(28)10-12-24/h4-15H,3,16-17H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: GOLPLPFITFVOAG-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.98
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea?

The IUPAC name of 3-(4-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea (CID 3194694) is 3-(4-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea.

What is the SMILES notation for 3-(4-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea?

The canonical SMILES for 3-(4-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea is CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccc(Cl)cc3)cc2c1.

What is the InChIKey of 3-(4-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea?

The InChIKey is GOLPLPFITFVOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-3-19-8-13-25-21(14-19)15-22(26(32)30-25)17-31(16-20-6-4-18(2)5-7-20)27(33)29-24-11-9-23(28)10-12-24/h4-15H,3,16-17H2,1-2H3,(H,29,33)(H,30,32).

What are the key properties of 3-(4-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea?

3-(4-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea has a molecular weight of 459.98 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 3194694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).