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

C27H25N3O6 — CID 40775303

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

2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 40775303) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 40775303
• Molecular Formula: C27H25N3O6
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.17
• IUPAC Name: 2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C27H25N3O6/c1-17-3-8-20(9-4-17)30-26(32)22(14-25(31)28-19-6-10-21(34-2)11-7-19)29(27(30)33)15-18-5-12-23-24(13-18)36-16-35-23/h3-13,22H,14-16H2,1-2H3,(H,28,31)/t22-/m1/s1
• InChIKey: AQMQJAXSFARIEB-JOCHJYFZSA-N
• XLogP: 4.10
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	4.10
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-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 40775303) is 2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1.

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

The InChIKey is AQMQJAXSFARIEB-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-17-3-8-20(9-4-17)30-26(32)22(14-25(31)28-19-6-10-21(34-2)11-7-19)29(27(30)33)15-18-5-12-23-24(13-18)36-16-35-23/h3-13,22H,14-16H2,1-2H3,(H,28,31)/t22-/m1/s1.

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

2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 487.51 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R)-3-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 40775303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).