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

C18H23N3O4 — CID 138621671

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

3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methylimidazolidine-2,4-dione (PubChem CID 138621671) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methylimidazolidine-2,4-dione
• PubChem CID: 138621671
• Molecular Formula: C18H23N3O4
• Molecular Weight: 345.40 g/mol
• Exact Mass: 345.17
• IUPAC Name: 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methylimidazolidine-2,4-dione
• SMILES: CN1CC(=O)N([C@H]2CCCN(C[C@H]3COc4ccccc4O3)C2)C1=O
• InChI: InChI=1S/C18H23N3O4/c1-19-11-17(22)21(18(19)23)13-5-4-8-20(9-13)10-14-12-24-15-6-2-3-7-16(15)25-14/h2-3,6-7,13-14H,4-5,8-12H2,1H3/t13-,14-/m0/s1
• InChIKey: AHJPTFLRWODMGT-KBPBESRZSA-N
• XLogP: 1.18
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.40
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	0
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]-1-methylimidazolidine-2,4-dione?

The IUPAC name of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methylimidazolidine-2,4-dione (CID 138621671) is 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methylimidazolidine-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-methylimidazolidine-2,4-dione?

The canonical SMILES for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methylimidazolidine-2,4-dione is CN1CC(=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]-1-methylimidazolidine-2,4-dione?

The InChIKey is AHJPTFLRWODMGT-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-19-11-17(22)21(18(19)23)13-5-4-8-20(9-13)10-14-12-24-15-6-2-3-7-16(15)25-14/h2-3,6-7,13-14H,4-5,8-12H2,1H3/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]-1-methylimidazolidine-2,4-dione?

3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methylimidazolidine-2,4-dione has a molecular weight of 345.40 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 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]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 138621671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).