N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetamide

C23H25N3O5 — CID 124849127

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetamide (PubChem CID 124849127) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetamide
• PubChem CID: 124849127
• Molecular Formula: C23H25N3O5
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.18
• IUPAC Name: N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetamide
• SMILES: CC(C)c1ccc(N2C(=O)N[C@@H](CC(=O)NC[C@@H]3COc4ccccc4O3)C2=O)cc1
• InChI: InChI=1S/C23H25N3O5/c1-14(2)15-7-9-16(10-8-15)26-22(28)18(25-23(26)29)11-21(27)24-12-17-13-30-19-5-3-4-6-20(19)31-17/h3-10,14,17-18H,11-13H2,1-2H3,(H,24,27)(H,25,29)/t17-,18+/m1/s1
• InChIKey: OBKVBWKCYSCBTN-MSOLQXFVSA-N
• XLogP: 2.58
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetamide?

The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetamide (CID 124849127) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetamide.

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

The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetamide is CC(C)c1ccc(N2C(=O)N[C@@H](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)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetamide?

The InChIKey is OBKVBWKCYSCBTN-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-14(2)15-7-9-16(10-8-15)26-22(28)18(25-23(26)29)11-21(27)24-12-17-13-30-19-5-3-4-6-20(19)31-17/h3-10,14,17-18H,11-13H2,1-2H3,(H,24,27)(H,25,29)/t17-,18+/m1/s1.

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

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[(4S)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetamide has a molecular weight of 423.47 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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)-2,5-dioxo-1-(4-propan-2-ylphenyl)imidazolidin-4-yl]acetamide is sourced from PubChem (CID 124849127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).