1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C23H30FN5O2 — CID 111351714

About 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111351714) has the molecular formula C23H30FN5O2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
• PubChem CID: 111351714
• Molecular Formula: C23H30FN5O2
• Molecular Weight: 427.52 g/mol
• Exact Mass: 427.24
• IUPAC Name: 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC(O)COc1ccc(F)cc1)NCCCn1c(C)nc2ccccc21
• InChI: InChI=1S/C23H30FN5O2/c1-3-25-23(27-15-19(30)16-31-20-11-9-18(24)10-12-20)26-13-6-14-29-17(2)28-21-7-4-5-8-22(21)29/h4-5,7-12,19,30H,3,6,13-16H2,1-2H3,(H2,25,26,27)
• InChIKey: YPBDXLCPLUNHIC-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 83.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.52
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111351714) is 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is CCN/C(=N\CC(O)COc1ccc(F)cc1)NCCCn1c(C)nc2ccccc21.

What is the InChIKey of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The InChIKey is YPBDXLCPLUNHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2/c1-3-25-23(27-15-19(30)16-31-20-11-9-18(24)10-12-20)26-13-6-14-29-17(2)28-21-7-4-5-8-22(21)29/h4-5,7-12,19,30H,3,6,13-16H2,1-2H3,(H2,25,26,27).

What are the key properties of 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 427.52 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111351714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).