3-(2-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea

C28H28ClN3O2 — CID 3194489

About 3-(2-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea

3-(2-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea (PubChem CID 3194489) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea
• PubChem CID: 3194489
• Molecular Formula: C28H28ClN3O2
• Molecular Weight: 474.00 g/mol
• Exact Mass: 473.19
• IUPAC Name: 3-(2-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea
• SMILES: Cc1cccc(CCN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=O)Nc2ccccc2Cl)c1
• InChI: InChI=1S/C28H28ClN3O2/c1-18-7-6-8-21(13-18)11-12-32(28(34)31-25-10-5-4-9-24(25)29)17-23-16-22-14-19(2)20(3)15-26(22)30-27(23)33/h4-10,13-16H,11-12,17H2,1-3H3,(H,30,33)(H,31,34)
• InChIKey: OSBIERQBAHOPAC-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.00
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?

The IUPAC name of 3-(2-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea (CID 3194489) is 3-(2-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea.

What is the SMILES notation for 3-(2-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?

The canonical SMILES for 3-(2-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea is Cc1cccc(CCN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=O)Nc2ccccc2Cl)c1.

What is the InChIKey of 3-(2-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?

The InChIKey is OSBIERQBAHOPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-18-7-6-8-21(13-18)11-12-32(28(34)31-25-10-5-4-9-24(25)29)17-23-16-22-14-19(2)20(3)15-26(22)30-27(23)33/h4-10,13-16H,11-12,17H2,1-3H3,(H,30,33)(H,31,34).

What are the key properties of 3-(2-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea?

3-(2-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea has a molecular weight of 474.00 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(3-methylphenyl)ethyl]urea is sourced from PubChem (CID 3194489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).