2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

C28H29N3O6 — CID 28852013

About 2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 28852013) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 28852013
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C28H29N3O6/c1-18-6-5-7-21(14-18)31-27(33)23(16-26(32)29-20-9-11-22(35-2)12-10-20)30(28(31)34)17-19-8-13-24(36-3)25(15-19)37-4/h5-15,23H,16-17H2,1-4H3,(H,29,32)/t23-/m0/s1
• InChIKey: FMLAXXLHARUQDL-QHCPKHFHSA-N
• XLogP: 4.39
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.39
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-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide (CID 28852013) is 2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of 2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is FMLAXXLHARUQDL-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-18-6-5-7-21(14-18)31-27(33)23(16-26(32)29-20-9-11-22(35-2)12-10-20)30(28(31)34)17-19-8-13-24(36-3)25(15-19)37-4/h5-15,23H,16-17H2,1-4H3,(H,29,32)/t23-/m0/s1.

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

2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 503.56 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 28852013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).