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

C24H33N5O2 — CID 111352820

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

1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (PubChem CID 111352820) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
• PubChem CID: 111352820
• Molecular Formula: C24H33N5O2
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.26
• IUPAC Name: 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\CC(O)COc1cccc(C)c1)NCCCn1c(C)nc2ccccc21
• InChI: InChI=1S/C24H33N5O2/c1-4-25-24(27-16-20(30)17-31-21-10-7-9-18(2)15-21)26-13-8-14-29-19(3)28-22-11-5-6-12-23(22)29/h5-7,9-12,15,20,30H,4,8,13-14,16-17H2,1-3H3,(H2,25,26,27)
• InChIKey: RXWGNSMAIMKMLZ-UHFFFAOYSA-N
• XLogP: 3.04
• 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	423.56
LogP ≤ 5	3.04
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-3-(3-methylphenoxy)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine (CID 111352820) is 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine.

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

The canonical SMILES for 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is CCN/C(=N\CC(O)COc1cccc(C)c1)NCCCn1c(C)nc2ccccc21.

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

The InChIKey is RXWGNSMAIMKMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-4-25-24(27-16-20(30)17-31-21-10-7-9-18(2)15-21)26-13-8-14-29-19(3)28-22-11-5-6-12-23(22)29/h5-7,9-12,15,20,30H,4,8,13-14,16-17H2,1-3H3,(H2,25,26,27).

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

1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine has a molecular weight of 423.56 g/mol, XLogP of 3.04, 10 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-3-(3-methylphenoxy)propyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine is sourced from PubChem (CID 111352820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).