1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea

C27H27N3O3 — CID 1462525

About 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea

1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea (PubChem CID 1462525) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 1462525
• Molecular Formula: C27H27N3O3
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.21
• IUPAC Name: 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)N(Cc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1
• InChI: InChI=1S/C27H27N3O3/c1-18-13-19(2)24-15-21(26(31)29-25(24)14-18)17-30(16-20-7-5-4-6-8-20)27(32)28-22-9-11-23(33-3)12-10-22/h4-15H,16-17H2,1-3H3,(H,28,32)(H,29,31)
• InChIKey: MHZDYOCHCXVCJR-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea (CID 1462525) is 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(Cc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1.

What is the InChIKey of 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea?

The InChIKey is MHZDYOCHCXVCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-18-13-19(2)24-15-21(26(31)29-25(24)14-18)17-30(16-20-7-5-4-6-8-20)27(32)28-22-9-11-23(33-3)12-10-22/h4-15H,16-17H2,1-3H3,(H,28,32)(H,29,31).

What are the key properties of 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea?

1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 441.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 1462525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).