5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione

C27H32N4O5 — CID 45247625

About 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione

5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione (PubChem CID 45247625) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione
• PubChem CID: 45247625
• Molecular Formula: C27H32N4O5
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.24
• IUPAC Name: 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione
• SMILES: CCCC1(C2CCN(C(=O)C3COc4ccccc4O3)CC2)NC(=O)N(CCc2ccccn2)C1=O
• InChI: InChI=1S/C27H32N4O5/c1-2-13-27(25(33)31(26(34)29-27)17-12-20-7-5-6-14-28-20)19-10-15-30(16-11-19)24(32)23-18-35-21-8-3-4-9-22(21)36-23/h3-9,14,19,23H,2,10-13,15-18H2,1H3,(H,29,34)
• InChIKey: WJIBWAYFDZPGAL-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
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 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione?

The IUPAC name of 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione (CID 45247625) is 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione.

What is the SMILES notation for 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione?

The canonical SMILES for 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione is CCCC1(C2CCN(C(=O)C3COc4ccccc4O3)CC2)NC(=O)N(CCc2ccccn2)C1=O.

What is the InChIKey of 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione?

The InChIKey is WJIBWAYFDZPGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-2-13-27(25(33)31(26(34)29-27)17-12-20-7-5-6-14-28-20)19-10-15-30(16-11-19)24(32)23-18-35-21-8-3-4-9-22(21)36-23/h3-9,14,19,23H,2,10-13,15-18H2,1H3,(H,29,34).

What are the key properties of 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione?

5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione has a molecular weight of 492.58 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-4-yl]-5-propyl-3-(2-pyridin-2-ylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 45247625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).