1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine

C24H34N6O2 — CID 109417508

About 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 109417508) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
• PubChem CID: 109417508
• Molecular Formula: C24H34N6O2
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.27
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC(C)(O)c1ccccc1)NCCC(=O)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C24H34N6O2/c1-3-25-23(28-19-24(2,32)20-9-5-4-6-10-20)27-14-12-22(31)30-17-15-29(16-18-30)21-11-7-8-13-26-21/h4-11,13,32H,3,12,14-19H2,1-2H3,(H2,25,27,28)
• InChIKey: RELBDRDEOMXKCK-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 93.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine (CID 109417508) is 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1ccccc1)NCCC(=O)N1CCN(c2ccccn2)CC1.

What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?

The InChIKey is RELBDRDEOMXKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-3-25-23(28-19-24(2,32)20-9-5-4-6-10-20)27-14-12-22(31)30-17-15-29(16-18-30)21-11-7-8-13-26-21/h4-11,13,32H,3,12,14-19H2,1-2H3,(H2,25,27,28).

What are the key properties of 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine?

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 438.58 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 109417508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).