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

C28H27N3O7 — CID 2950271

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

2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide (PubChem CID 2950271) has the molecular formula C28H27N3O7 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide
• PubChem CID: 2950271
• Molecular Formula: C28H27N3O7
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide
• SMILES: CCOc1cccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C28H27N3O7/c1-3-36-22-9-4-6-19(13-22)29-26(32)15-23-27(33)31(20-7-5-8-21(14-20)35-2)28(34)30(23)16-18-10-11-24-25(12-18)38-17-37-24/h4-14,23H,3,15-17H2,1-2H3,(H,29,32)
• InChIKey: OATBKIGMUKUXRO-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide (CID 2950271) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide is CCOc1cccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc3c(c2)OCO3)c1.

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

The InChIKey is OATBKIGMUKUXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O7/c1-3-36-22-9-4-6-19(13-22)29-26(32)15-23-27(33)31(20-7-5-8-21(14-20)35-2)28(34)30(23)16-18-10-11-24-25(12-18)38-17-37-24/h4-14,23H,3,15-17H2,1-2H3,(H,29,32).

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

2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide has a molecular weight of 517.54 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-1-(3-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-ethoxyphenyl)acetamide is sourced from PubChem (CID 2950271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).