1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

C22H31N5O2 — CID 111664203

About 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111664203) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
• PubChem CID: 111664203
• Molecular Formula: C22H31N5O2
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.25
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCn1c(C)nc2ccccc21
• InChI: InChI=1S/C22H31N5O2/c1-5-23-21(25-15-22(4,28)20-12-11-16(2)29-20)24-13-8-14-27-17(3)26-18-9-6-7-10-19(18)27/h6-7,9-12,28H,5,8,13-15H2,1-4H3,(H2,23,24,25)
• InChIKey: HDLKKPRDCNTMPF-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 87.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	3.10
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-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111664203) is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCCn1c(C)nc2ccccc21.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The InChIKey is HDLKKPRDCNTMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-5-23-21(25-15-22(4,28)20-12-11-16(2)29-20)24-13-8-14-27-17(3)26-18-9-6-7-10-19(18)27/h6-7,9-12,28H,5,8,13-15H2,1-4H3,(H2,23,24,25).

What are the key properties of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 397.52 g/mol, XLogP of 3.10, 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-(5-methylfuran-2-yl)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111664203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).