3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea

C29H30ClN3O4 — CID 1430319

About 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea

3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 1430319) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• PubChem CID: 1430319
• Molecular Formula: C29H30ClN3O4
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.19
• IUPAC Name: 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• SMILES: COc1ccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)Nc2ccccc2Cl)cc1OC
• InChI: InChI=1S/C29H30ClN3O4/c1-18-9-10-19(2)27-22(18)16-21(28(34)32-27)17-33(29(35)31-24-8-6-5-7-23(24)30)14-13-20-11-12-25(36-3)26(15-20)37-4/h5-12,15-16H,13-14,17H2,1-4H3,(H,31,35)(H,32,34)
• InChIKey: HFHWWZBDVGAPKQ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The IUPAC name of 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 1430319) is 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

What is the SMILES notation for 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The canonical SMILES for 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea is COc1ccc(CCN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=O)Nc2ccccc2Cl)cc1OC.

What is the InChIKey of 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

The InChIKey is HFHWWZBDVGAPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O4/c1-18-9-10-19(2)27-22(18)16-21(28(34)32-27)17-33(29(35)31-24-8-6-5-7-23(24)30)14-13-20-11-12-25(36-3)26(15-20)37-4/h5-12,15-16H,13-14,17H2,1-4H3,(H,31,35)(H,32,34).

What are the key properties of 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea?

3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 520.03 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 1430319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).