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

C21H21N3O6 — CID 124849117

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

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide (PubChem CID 124849117) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
• PubChem CID: 124849117
• Molecular Formula: C21H21N3O6
• Molecular Weight: 411.41 g/mol
• Exact Mass: 411.14
• IUPAC Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide
• SMILES: COc1ccc(N2C(=O)N[C@H](CC(=O)NC[C@H]3COc4ccccc4O3)C2=O)cc1
• InChI: InChI=1S/C21H21N3O6/c1-28-14-8-6-13(7-9-14)24-20(26)16(23-21(24)27)10-19(25)22-11-15-12-29-17-4-2-3-5-18(17)30-15/h2-9,15-16H,10-12H2,1H3,(H,22,25)(H,23,27)/t15-,16+/m0/s1
• InChIKey: OASIUDWYGIMCMJ-JKSUJKDBSA-N
• XLogP: 1.47
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.41
LogP ≤ 5	1.47
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-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide?

The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide (CID 124849117) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide.

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

The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide is COc1ccc(N2C(=O)N[C@H](CC(=O)NC[C@H]3COc4ccccc4O3)C2=O)cc1.

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

The InChIKey is OASIUDWYGIMCMJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-28-14-8-6-13(7-9-14)24-20(26)16(23-21(24)27)10-19(25)22-11-15-12-29-17-4-2-3-5-18(17)30-15/h2-9,15-16H,10-12H2,1H3,(H,22,25)(H,23,27)/t15-,16+/m0/s1.

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

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide has a molecular weight of 411.41 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4R)-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]acetamide is sourced from PubChem (CID 124849117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).