1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea

C28H29N3O2 — CID 1462315

About 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea (PubChem CID 1462315) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea
• PubChem CID: 1462315
• Molecular Formula: C28H29N3O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.23
• IUPAC Name: 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea
• SMILES: Cc1ccccc1CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C28H29N3O2/c1-19-13-14-23-17-24(27(32)30-26(23)21(19)3)18-31(16-15-22-10-8-7-9-20(22)2)28(33)29-25-11-5-4-6-12-25/h4-14,17H,15-16,18H2,1-3H3,(H,29,33)(H,30,32)
• InChIKey: JAPOERCZTLGDLO-UHFFFAOYSA-N
• XLogP: 5.73
• 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	439.56
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea?

The IUPAC name of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea (CID 1462315) is 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea.

What is the SMILES notation for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea?

The canonical SMILES for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea is Cc1ccccc1CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=O)Nc1ccccc1.

What is the InChIKey of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea?

The InChIKey is JAPOERCZTLGDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19-13-14-23-17-24(27(32)30-26(23)21(19)3)18-31(16-15-22-10-8-7-9-20(22)2)28(33)29-25-11-5-4-6-12-25/h4-14,17H,15-16,18H2,1-3H3,(H,29,33)(H,30,32).

What are the key properties of 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea?

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea has a molecular weight of 439.56 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea is sourced from PubChem (CID 1462315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).