3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

C26H30N4O2 — CID 45179361

About 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 45179361) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• PubChem CID: 45179361
• Molecular Formula: C26H30N4O2
• Molecular Weight: 430.55 g/mol
• Exact Mass: 430.24
• IUPAC Name: 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• SMILES: CC#CCN1C(=O)NC(CCc2ccccc2)(C2CCN(Cc3ccccn3)CC2)C1=O
• InChI: InChI=1S/C26H30N4O2/c1-2-3-17-30-24(31)26(28-25(30)32,15-12-21-9-5-4-6-10-21)22-13-18-29(19-14-22)20-23-11-7-8-16-27-23/h4-11,16,22H,12-15,17-20H2,1H3,(H,28,32)
• InChIKey: MERGWQMHDDESHO-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.55
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione?

The IUPAC name of 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione (CID 45179361) is 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione?

The canonical SMILES for 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione is CC#CCN1C(=O)NC(CCc2ccccc2)(C2CCN(Cc3ccccn3)CC2)C1=O.

What is the InChIKey of 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione?

The InChIKey is MERGWQMHDDESHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-2-3-17-30-24(31)26(28-25(30)32,15-12-21-9-5-4-6-10-21)22-13-18-29(19-14-22)20-23-11-7-8-16-27-23/h4-11,16,22H,12-15,17-20H2,1H3,(H,28,32).

What are the key properties of 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione?

3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 430.55 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 45179361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).