N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

C22H23N3O6 — CID 40897813

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 40897813) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 40897813
• Molecular Formula: C22H23N3O6
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.16
• IUPAC Name: N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: COc1ccc([C@]2(C)NC(=O)N(CC(=O)NC[C@@H]3COc4ccccc4O3)C2=O)cc1
• InChI: InChI=1S/C22H23N3O6/c1-22(14-7-9-15(29-2)10-8-14)20(27)25(21(28)24-22)12-19(26)23-11-16-13-30-17-5-3-4-6-18(17)31-16/h3-10,16H,11-13H2,1-2H3,(H,23,26)(H,24,28)/t16-,22+/m1/s1
• InChIKey: JKRXVSLMUSAUSQ-ZHRRBRCNSA-N
• XLogP: 1.42
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
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 N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (CID 40897813) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

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

The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is COc1ccc([C@]2(C)NC(=O)N(CC(=O)NC[C@@H]3COc4ccccc4O3)C2=O)cc1.

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

The InChIKey is JKRXVSLMUSAUSQ-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-22(14-7-9-15(29-2)10-8-14)20(27)25(21(28)24-22)12-19(26)23-11-16-13-30-17-5-3-4-6-18(17)31-16/h3-10,16H,11-13H2,1-2H3,(H,23,26)(H,24,28)/t16-,22+/m1/s1.

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

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 425.44 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 40897813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).