1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea

C21H23Cl2N3O2 — CID 30376866

About 1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea

1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea (PubChem CID 30376866) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea
• PubChem CID: 30376866
• Molecular Formula: C21H23Cl2N3O2
• Molecular Weight: 420.34 g/mol
• Exact Mass: 419.12
• IUPAC Name: 1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea
• SMILES: CC(C)CCN1C(=O)CCc2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
• InChI: InChI=1S/C21H23Cl2N3O2/c1-13(2)9-10-26-19-7-5-15(11-14(19)3-8-20(26)27)24-21(28)25-16-4-6-17(22)18(23)12-16/h4-7,11-13H,3,8-10H2,1-2H3,(H2,24,25,28)
• InChIKey: VBQYWPHMISDLRM-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.34
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea?

The IUPAC name of 1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea (CID 30376866) is 1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea?

The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea is CC(C)CCN1C(=O)CCc2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc21.

What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea?

The InChIKey is VBQYWPHMISDLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c1-13(2)9-10-26-19-7-5-15(11-14(19)3-8-20(26)27)24-21(28)25-16-4-6-17(22)18(23)12-16/h4-7,11-13H,3,8-10H2,1-2H3,(H2,24,25,28).

What are the key properties of 1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea?

1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea has a molecular weight of 420.34 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-3-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]urea is sourced from PubChem (CID 30376866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).