3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione

C19H25N3O4 — CID 138621362

About 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione

3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 138621362) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione
• PubChem CID: 138621362
• Molecular Formula: C19H25N3O4
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.18
• IUPAC Name: 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione
• SMILES: CC1(C)NC(=O)N([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O
• InChI: InChI=1S/C19H25N3O4/c1-19(2)17(23)22(18(24)20-19)13-6-5-9-21(10-13)11-14-12-25-15-7-3-4-8-16(15)26-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,20,24)/t13-,14-/m0/s1
• InChIKey: GMPUJETVEGUJEN-KBPBESRZSA-N
• XLogP: 1.62
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
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 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione?

The IUPAC name of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione (CID 138621362) is 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione.

What is the SMILES notation for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione?

The canonical SMILES for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O.

What is the InChIKey of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione?

The InChIKey is GMPUJETVEGUJEN-KBPBESRZSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-19(2)17(23)22(18(24)20-19)13-6-5-9-21(10-13)11-14-12-25-15-7-3-4-8-16(15)26-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3,(H,20,24)/t13-,14-/m0/s1.

What are the key properties of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione?

3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 359.43 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 138621362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).