1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine

C21H25FN6O — CID 14660410

About 1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine

1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (PubChem CID 14660410) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
• PubChem CID: 14660410
• Molecular Formula: C21H25FN6O
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.21
• IUPAC Name: 1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
• SMILES: N/C(=N\CCCc1cnc[nH]1)NCCC(O)(c1ccc(F)cc1)c1ccccn1
• InChI: InChI=1S/C21H25FN6O/c22-17-8-6-16(7-9-17)21(29,19-5-1-2-11-25-19)10-13-27-20(23)26-12-3-4-18-14-24-15-28-18/h1-2,5-9,11,14-15,29H,3-4,10,12-13H2,(H,24,28)(H3,23,26,27)
• InChIKey: ZOILEKQURKOEQC-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 112.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?

The IUPAC name of 1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine (CID 14660410) is 1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine.

What is the SMILES notation for 1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?

The canonical SMILES for 1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is N/C(=N\CCCc1cnc[nH]1)NCCC(O)(c1ccc(F)cc1)c1ccccn1.

What is the InChIKey of 1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?

The InChIKey is ZOILEKQURKOEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c22-17-8-6-16(7-9-17)21(29,19-5-1-2-11-25-19)10-13-27-20(23)26-12-3-4-18-14-24-15-28-18/h1-2,5-9,11,14-15,29H,3-4,10,12-13H2,(H,24,28)(H3,23,26,27).

What are the key properties of 1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine?

1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine has a molecular weight of 396.47 g/mol, XLogP of 2.11, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-fluorophenyl)-3-hydroxy-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine is sourced from PubChem (CID 14660410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).