3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

C25H31FN4O4 — CID 45201171

About 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 45201171) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• PubChem CID: 45201171
• Molecular Formula: C25H31FN4O4
• Molecular Weight: 470.55 g/mol
• Exact Mass: 470.23
• IUPAC Name: 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• SMILES: Cc1occc1C(=O)N1CCC(C2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1
• InChI: InChI=1S/C25H31FN4O4/c1-17-21(9-14-34-17)22(31)29-10-7-19(8-11-29)25(16-18-5-4-6-20(26)15-18)23(32)30(24(33)27-25)13-12-28(2)3/h4-6,9,14-15,19H,7-8,10-13,16H2,1-3H3,(H,27,33)
• InChIKey: NUIONDLWAXSYBI-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 86.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.55
LogP ≤ 5	2.67
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-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?

The IUPAC name of 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione (CID 45201171) is 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?

The canonical SMILES for 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione is Cc1occc1C(=O)N1CCC(C2(Cc3cccc(F)c3)NC(=O)N(CCN(C)C)C2=O)CC1.

What is the InChIKey of 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?

The InChIKey is NUIONDLWAXSYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-17-21(9-14-34-17)22(31)29-10-7-19(8-11-29)25(16-18-5-4-6-20(26)15-18)23(32)30(24(33)27-25)13-12-28(2)3/h4-6,9,14-15,19H,7-8,10-13,16H2,1-3H3,(H,27,33).

What are the key properties of 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione?

3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 470.55 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 45201171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).