2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide

C27H24ClN3O6 — CID 4033035

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide (PubChem CID 4033035) has the molecular formula C27H24ClN3O6 and a molecular weight of 521.96 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide
• PubChem CID: 4033035
• Molecular Formula: C27H24ClN3O6
• Molecular Weight: 521.96 g/mol
• Exact Mass: 521.14
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide
• SMILES: CCOc1cccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C27H24ClN3O6/c1-2-35-21-5-3-4-19(13-21)29-25(32)14-22-26(33)31(20-9-7-18(28)8-10-20)27(34)30(22)15-17-6-11-23-24(12-17)37-16-36-23/h3-13,22H,2,14-16H2,1H3,(H,29,32)
• InChIKey: KONDZAYRXNJIER-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.96
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide (CID 4033035) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide.

What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide?

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide is CCOc1cccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)c1.

What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide?

The InChIKey is KONDZAYRXNJIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O6/c1-2-35-21-5-3-4-19(13-21)29-25(32)14-22-26(33)31(20-9-7-18(28)8-10-20)27(34)30(22)15-17-6-11-23-24(12-17)37-16-36-23/h3-13,22H,2,14-16H2,1H3,(H,29,32).

What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide?

2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide has a molecular weight of 521.96 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide is sourced from PubChem (CID 4033035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).