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

C24H29N3O4 — CID 1459293

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (PubChem CID 1459293) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• PubChem CID: 1459293
• Molecular Formula: C24H29N3O4
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.22
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
• SMILES: COc1ccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)N(C)C)cc1OC
• InChI: InChI=1S/C24H29N3O4/c1-16-7-6-8-18-14-19(23(28)25-22(16)18)15-27(24(29)26(2)3)12-11-17-9-10-20(30-4)21(13-17)31-5/h6-10,13-14H,11-12,15H2,1-5H3,(H,25,28)
• InChIKey: HFJWHBNHYAJYLE-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 74.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea (CID 1459293) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea.

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

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is COc1ccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)N(C)C)cc1OC.

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

The InChIKey is HFJWHBNHYAJYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-16-7-6-8-18-14-19(23(28)25-22(16)18)15-27(24(29)26(2)3)12-11-17-9-10-20(30-4)21(13-17)31-5/h6-10,13-14H,11-12,15H2,1-5H3,(H,25,28).

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea has a molecular weight of 423.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea is sourced from PubChem (CID 1459293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).