2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2,4-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide

C21H28N4O5 — CID 138621369

About 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2,4-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide

2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2,4-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide (PubChem CID 138621369) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2,4-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2,4-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 138621369
• Molecular Formula: C21H28N4O5
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.21
• IUPAC Name: 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2,4-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)CN1CC(=O)N([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O
• InChI: InChI=1S/C21H28N4O5/c1-22(2)19(26)12-24-13-20(27)25(21(24)28)15-6-5-9-23(10-15)11-16-14-29-17-7-3-4-8-18(17)30-16/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3/t15-,16-/m0/s1
• InChIKey: QUIPEAVYUTYJDH-HOTGVXAUSA-N
• XLogP: 0.64
• TPSA: 82.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	0
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-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2,4-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2,4-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide (CID 138621369) is 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2,4-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide.

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

The canonical SMILES for 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2,4-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CC(=O)N([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O.

What is the InChIKey of 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2,4-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide?

The InChIKey is QUIPEAVYUTYJDH-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-22(2)19(26)12-24-13-20(27)25(21(24)28)15-6-5-9-23(10-15)11-16-14-29-17-7-3-4-8-18(17)30-16/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3/t15-,16-/m0/s1.

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

2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2,4-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 416.48 g/mol, XLogP of 0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2,4-dioxoimidazolidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 138621369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).