1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea

C26H24ClN3O2 — CID 1462521

About 1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea

1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 1462521) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is 1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• PubChem CID: 1462521
• Molecular Formula: C26H24ClN3O2
• Molecular Weight: 445.95 g/mol
• Exact Mass: 445.16
• IUPAC Name: 1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• SMILES: Cc1cc(C)c2cc(CN(Cc3ccccc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1
• InChI: InChI=1S/C26H24ClN3O2/c1-17-12-18(2)21-14-20(25(31)28-24(21)13-17)16-30(15-19-8-4-3-5-9-19)26(32)29-23-11-7-6-10-22(23)27/h3-14H,15-16H2,1-2H3,(H,28,31)(H,29,32)
• InChIKey: WZHWQNLEBUTQHF-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 65.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.95
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The IUPAC name of 1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 1462521) is 1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

What is the SMILES notation for 1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The canonical SMILES for 1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea is Cc1cc(C)c2cc(CN(Cc3ccccc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1.

What is the InChIKey of 1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The InChIKey is WZHWQNLEBUTQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-17-12-18(2)21-14-20(25(31)28-24(21)13-17)16-30(15-19-8-4-3-5-9-19)26(32)29-23-11-7-6-10-22(23)27/h3-14H,15-16H2,1-2H3,(H,28,31)(H,29,32).

What are the key properties of 1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 445.95 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 1462521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).