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

C21H22ClN3O2 — CID 110414049

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

1-[(3-chlorophenyl)methyl]-3-[2-(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]urea (PubChem CID 110414049) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[2-(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(3-chlorophenyl)methyl]-3-[2-(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]urea
• PubChem CID: 110414049
• Molecular Formula: C21H22ClN3O2
• Molecular Weight: 383.88 g/mol
• Exact Mass: 383.14
• IUPAC Name: 1-[(3-chlorophenyl)methyl]-3-[2-(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]urea
• SMILES: Cc1cc(C)c2cc(CCNC(=O)NCc3cccc(Cl)c3)c(=O)[nH]c2c1
• InChI: InChI=1S/C21H22ClN3O2/c1-13-8-14(2)18-11-16(20(26)25-19(18)9-13)6-7-23-21(27)24-12-15-4-3-5-17(22)10-15/h3-5,8-11H,6-7,12H2,1-2H3,(H,25,26)(H2,23,24,27)
• InChIKey: ACISOZVBXDSUEW-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 73.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.88
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]urea (CID 110414049) is 1-[(3-chlorophenyl)methyl]-3-[2-(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]urea.

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

The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[2-(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]urea is Cc1cc(C)c2cc(CCNC(=O)NCc3cccc(Cl)c3)c(=O)[nH]c2c1.

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

The InChIKey is ACISOZVBXDSUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-13-8-14(2)18-11-16(20(26)25-19(18)9-13)6-7-23-21(27)24-12-15-4-3-5-17(22)10-15/h3-5,8-11H,6-7,12H2,1-2H3,(H,25,26)(H2,23,24,27).

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

1-[(3-chlorophenyl)methyl]-3-[2-(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]urea has a molecular weight of 383.88 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chlorophenyl)methyl]-3-[2-(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]urea is sourced from PubChem (CID 110414049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).