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

C25H25ClN2O5 — CID 42723880

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

1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea (PubChem CID 42723880) has the molecular formula C25H25ClN2O5 and a molecular weight of 468.94 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea
• PubChem CID: 42723880
• Molecular Formula: C25H25ClN2O5
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.15
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea
• SMILES: COc1ccc(CCN(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(Cl)c2)cc1OC
• InChI: InChI=1S/C25H25ClN2O5/c1-30-21-8-6-17(12-23(21)31-2)10-11-28(25(29)27-20-5-3-4-19(26)14-20)15-18-7-9-22-24(13-18)33-16-32-22/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,27,29)
• InChIKey: CZEIJFCTRPQLGK-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	5.36
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)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea (CID 42723880) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea is COc1ccc(CCN(Cc2ccc3c(c2)OCO3)C(=O)Nc2cccc(Cl)c2)cc1OC.

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

The InChIKey is CZEIJFCTRPQLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5/c1-30-21-8-6-17(12-23(21)31-2)10-11-28(25(29)27-20-5-3-4-19(26)14-20)15-18-7-9-22-24(13-18)33-16-32-22/h3-9,12-14H,10-11,15-16H2,1-2H3,(H,27,29).

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

1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea has a molecular weight of 468.94 g/mol, XLogP of 5.36, 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)-3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]urea is sourced from PubChem (CID 42723880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).