3-(2-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)urea

C27H26ClN3O2 — CID 3194445

About 3-(2-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)urea

3-(2-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)urea (PubChem CID 3194445) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)urea.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)urea
• PubChem CID: 3194445
• Molecular Formula: C27H26ClN3O2
• Molecular Weight: 459.98 g/mol
• Exact Mass: 459.17
• IUPAC Name: 3-(2-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)urea
• SMILES: Cc1ccc2cc(CN(CCc3ccccc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1C
• InChI: InChI=1S/C27H26ClN3O2/c1-18-12-13-21-16-22(26(32)30-25(21)19(18)2)17-31(15-14-20-8-4-3-5-9-20)27(33)29-24-11-7-6-10-23(24)28/h3-13,16H,14-15,17H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: AZSVCHSHXGRPGO-UHFFFAOYSA-N
• XLogP: 6.08
• 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	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-(2-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)urea (CID 3194445) is 3-(2-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)urea.

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

The canonical SMILES for 3-(2-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)urea is Cc1ccc2cc(CN(CCc3ccccc3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1C.

What is the InChIKey of 3-(2-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)urea?

The InChIKey is AZSVCHSHXGRPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-18-12-13-21-16-22(26(32)30-25(21)19(18)2)17-31(15-14-20-8-4-3-5-9-20)27(33)29-24-11-7-6-10-23(24)28/h3-13,16H,14-15,17H2,1-2H3,(H,29,33)(H,30,32).

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

3-(2-chlorophenyl)-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)urea has a molecular weight of 459.98 g/mol, XLogP of 6.08, 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-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)urea is sourced from PubChem (CID 3194445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).