N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

C21H19N3O7 — CID 40957183

About N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 40957183) has the molecular formula C21H19N3O7 and a molecular weight of 425.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 40957183
• Molecular Formula: C21H19N3O7
• Molecular Weight: 425.40 g/mol
• Exact Mass: 425.12
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O
• InChI: InChI=1S/C21H19N3O7/c1-21(12-2-4-14-16(8-12)29-7-6-28-14)19(26)24(20(27)23-21)10-18(25)22-13-3-5-15-17(9-13)31-11-30-15/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,25)(H,23,27)/t21-/m0/s1
• InChIKey: ZVDWGTIHTPKEER-NRFANRHFSA-N
• XLogP: 1.59
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.40
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (CID 40957183) is N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The InChIKey is ZVDWGTIHTPKEER-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N3O7/c1-21(12-2-4-14-16(8-12)29-7-6-28-14)19(26)24(20(27)23-21)10-18(25)22-13-3-5-15-17(9-13)31-11-30-15/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,25)(H,23,27)/t21-/m0/s1.

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 425.40 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[(4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 40957183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).