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

C29H35N3O2 — CID 45197542

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

3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(2-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 45197542) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(2-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(2-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
• PubChem CID: 45197542
• Molecular Formula: C29H35N3O2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.27
• IUPAC Name: 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(2-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
• SMILES: CC#CCN1C(=O)NC(CCc2ccccc2)(C2CCN(CC(C)c3ccccc3)CC2)C1=O
• InChI: InChI=1S/C29H35N3O2/c1-3-4-19-32-27(33)29(30-28(32)34,18-15-24-11-7-5-8-12-24)26-16-20-31(21-17-26)22-23(2)25-13-9-6-10-14-25/h5-14,23,26H,15-22H2,1-2H3,(H,30,34)
• InChIKey: YWBIVHIXKGMZIU-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(2-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione?

The IUPAC name of 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(2-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione (CID 45197542) is 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(2-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione.

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

The canonical SMILES for 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(2-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione is CC#CCN1C(=O)NC(CCc2ccccc2)(C2CCN(CC(C)c3ccccc3)CC2)C1=O.

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

The InChIKey is YWBIVHIXKGMZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-3-4-19-32-27(33)29(30-28(32)34,18-15-24-11-7-5-8-12-24)26-16-20-31(21-17-26)22-23(2)25-13-9-6-10-14-25/h5-14,23,26H,15-22H2,1-2H3,(H,30,34).

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

3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(2-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 457.62 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(2-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 45197542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).