1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

C23H26N6O — CID 111552574

About 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine

1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 111552574) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
• PubChem CID: 111552574
• Molecular Formula: C23H26N6O
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.22
• IUPAC Name: 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCCn1cnc2ccccc21
• InChI: InChI=1S/C23H26N6O/c1-2-24-23(25-13-8-14-29-17-27-20-11-6-7-12-21(20)29)26-15-19-16-30-22(28-19)18-9-4-3-5-10-18/h3-7,9-12,16-17H,2,8,13-15H2,1H3,(H2,24,25,26)
• InChIKey: VBVYEVHXPQJUSY-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 80.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
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-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?

The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine (CID 111552574) is 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine.

What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?

The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCCn1cnc2ccccc21.

What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?

The InChIKey is VBVYEVHXPQJUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-2-24-23(25-13-8-14-29-17-27-20-11-6-7-12-21(20)29)26-15-19-16-30-22(28-19)18-9-4-3-5-10-18/h3-7,9-12,16-17H,2,8,13-15H2,1H3,(H2,24,25,26).

What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine?

1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 402.50 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111552574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).