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

C28H29N3O2 — CID 1462424

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

1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea (PubChem CID 1462424) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea
• PubChem CID: 1462424
• Molecular Formula: C28H29N3O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.23
• IUPAC Name: 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea
• SMILES: Cc1cc2cc(CN(CCc3ccccc3C)C(=O)Nc3ccccc3)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C28H29N3O2/c1-19-9-7-8-10-22(19)13-14-31(28(33)29-25-11-5-4-6-12-25)18-24-17-23-15-20(2)21(3)16-26(23)30-27(24)32/h4-12,15-17H,13-14,18H2,1-3H3,(H,29,33)(H,30,32)
• InChIKey: YUVDUIOFOOCXDN-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-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea?

The IUPAC name of 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea (CID 1462424) is 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea.

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

The canonical SMILES for 1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea is Cc1cc2cc(CN(CCc3ccccc3C)C(=O)Nc3ccccc3)c(=O)[nH]c2cc1C.

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

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

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

1-[(6,7-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-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(2-methylphenyl)ethyl]-3-phenylurea is sourced from PubChem (CID 1462424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).