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

C20H25N3O5 — CID 138621600

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

3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-(oxetan-3-yl)imidazolidine-2,4-dione (PubChem CID 138621600) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-(oxetan-3-yl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-(oxetan-3-yl)imidazolidine-2,4-dione
• PubChem CID: 138621600
• Molecular Formula: C20H25N3O5
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.18
• IUPAC Name: 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-(oxetan-3-yl)imidazolidine-2,4-dione
• SMILES: O=C1CN(C2COC2)C(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
• InChI: InChI=1S/C20H25N3O5/c24-19-10-22(15-11-26-12-15)20(25)23(19)14-4-3-7-21(8-14)9-16-13-27-17-5-1-2-6-18(17)28-16/h1-2,5-6,14-16H,3-4,7-13H2/t14-,16-/m0/s1
• InChIKey: QUZRDTWTJSJNMA-HOCLYGCPSA-N
• XLogP: 0.95
• TPSA: 71.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	0.95
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 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-(oxetan-3-yl)imidazolidine-2,4-dione?

The IUPAC name of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-(oxetan-3-yl)imidazolidine-2,4-dione (CID 138621600) is 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-(oxetan-3-yl)imidazolidine-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]-1-(oxetan-3-yl)imidazolidine-2,4-dione?

The canonical SMILES for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-(oxetan-3-yl)imidazolidine-2,4-dione is O=C1CN(C2COC2)C(=O)N1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1.

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

The InChIKey is QUZRDTWTJSJNMA-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H25N3O5/c24-19-10-22(15-11-26-12-15)20(25)23(19)14-4-3-7-21(8-14)9-16-13-27-17-5-1-2-6-18(17)28-16/h1-2,5-6,14-16H,3-4,7-13H2/t14-,16-/m0/s1.

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

3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-(oxetan-3-yl)imidazolidine-2,4-dione has a molecular weight of 387.44 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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]-1-(oxetan-3-yl)imidazolidine-2,4-dione is sourced from PubChem (CID 138621600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).