1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea

C26H28N2O4 — CID 46286139

About 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea

1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea (PubChem CID 46286139) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea
• PubChem CID: 46286139
• Molecular Formula: C26H28N2O4
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.20
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea
• SMILES: COc1ccc(CC(Cc2ccc3c(c2)OCO3)NC(=O)Nc2cccc(C)c2C)cc1
• InChI: InChI=1S/C26H28N2O4/c1-17-5-4-6-23(18(17)2)28-26(29)27-21(13-19-7-10-22(30-3)11-8-19)14-20-9-12-24-25(15-20)32-16-31-24/h4-12,15,21H,13-14,16H2,1-3H3,(H2,27,28,29)
• InChIKey: VUENQPCAAGFPPK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea (CID 46286139) is 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea is COc1ccc(CC(Cc2ccc3c(c2)OCO3)NC(=O)Nc2cccc(C)c2C)cc1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea?

The InChIKey is VUENQPCAAGFPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-17-5-4-6-23(18(17)2)28-26(29)27-21(13-19-7-10-22(30-3)11-8-19)14-20-9-12-24-25(15-20)32-16-31-24/h4-12,15,21H,13-14,16H2,1-3H3,(H2,27,28,29).

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea?

1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea has a molecular weight of 432.52 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea is sourced from PubChem (CID 46286139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).