1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea

C34H38N2O5 — CID 42708372

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea (PubChem CID 42708372) has the molecular formula C34H38N2O5 and a molecular weight of 554.69 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
• PubChem CID: 42708372
• Molecular Formula: C34H38N2O5
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.28
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
• SMILES: COc1ccc(CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)C(=O)Nc2c(C)cccc2C)cc1OC
• InChI: InChI=1S/C34H38N2O5/c1-24-10-9-11-25(2)33(24)35-34(37)36(19-18-26-14-16-29(38-3)31(20-26)39-4)22-28-15-17-30(32(21-28)40-5)41-23-27-12-7-6-8-13-27/h6-17,20-21H,18-19,22-23H2,1-5H3,(H,35,37)
• InChIKey: GDPUMTYURFSGOU-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea (CID 42708372) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea is COc1ccc(CCN(Cc2ccc(OCc3ccccc3)c(OC)c2)C(=O)Nc2c(C)cccc2C)cc1OC.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?

The InChIKey is GDPUMTYURFSGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O5/c1-24-10-9-11-25(2)33(24)35-34(37)36(19-18-26-14-16-29(38-3)31(20-26)39-4)22-28-15-17-30(32(21-28)40-5)41-23-27-12-7-6-8-13-27/h6-17,20-21H,18-19,22-23H2,1-5H3,(H,35,37).

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea?

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea has a molecular weight of 554.69 g/mol, XLogP of 7.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea is sourced from PubChem (CID 42708372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).