3-(4-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea

C21H22ClN3O3 — CID 23824480

About 3-(4-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea

3-(4-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea (PubChem CID 23824480) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
• PubChem CID: 23824480
• Molecular Formula: C21H22ClN3O3
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.13
• IUPAC Name: 3-(4-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
• SMILES: Cc1cc2cc(CN(CCO)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C21H22ClN3O3/c1-13-9-15-11-16(20(27)24-19(15)10-14(13)2)12-25(7-8-26)21(28)23-18-5-3-17(22)4-6-18/h3-6,9-11,26H,7-8,12H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: RDFICEJZEJYVNR-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 85.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea?

The IUPAC name of 3-(4-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea (CID 23824480) is 3-(4-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea.

What is the SMILES notation for 3-(4-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea?

The canonical SMILES for 3-(4-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea is Cc1cc2cc(CN(CCO)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2cc1C.

What is the InChIKey of 3-(4-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea?

The InChIKey is RDFICEJZEJYVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13-9-15-11-16(20(27)24-19(15)10-14(13)2)12-25(7-8-26)21(28)23-18-5-3-17(22)4-6-18/h3-6,9-11,26H,7-8,12H2,1-2H3,(H,23,28)(H,24,27).

What are the key properties of 3-(4-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea?

3-(4-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea has a molecular weight of 399.88 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 23824480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).