1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea

C27H30N2O5 — CID 42723892

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea (PubChem CID 42723892) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea
• PubChem CID: 42723892
• Molecular Formula: C27H30N2O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.22
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea
• SMILES: COc1ccc(CCN(Cc2ccc3c(c2)OCO3)C(=O)Nc2c(C)cccc2C)cc1OC
• InChI: InChI=1S/C27H30N2O5/c1-18-6-5-7-19(2)26(18)28-27(30)29(16-21-9-11-23-25(15-21)34-17-33-23)13-12-20-8-10-22(31-3)24(14-20)32-4/h5-11,14-15H,12-13,16-17H2,1-4H3,(H,28,30)
• InChIKey: WYMDVBDTZSOVIK-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea (CID 42723892) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea is COc1ccc(CCN(Cc2ccc3c(c2)OCO3)C(=O)Nc2c(C)cccc2C)cc1OC.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea?

The InChIKey is WYMDVBDTZSOVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-18-6-5-7-19(2)26(18)28-27(30)29(16-21-9-11-23-25(15-21)34-17-33-23)13-12-20-8-10-22(31-3)24(14-20)32-4/h5-11,14-15H,12-13,16-17H2,1-4H3,(H,28,30).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea?

1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea has a molecular weight of 462.55 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 42723892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).