1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C20H29IN6O — CID 111585642

About 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111585642) has the molecular formula C20H29IN6O and a molecular weight of 496.40 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111585642
• Molecular Formula: C20H29IN6O
• Molecular Weight: 496.40 g/mol
• Exact Mass: 496.14
• IUPAC Name: 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C(C)C)no1)NCCCn1cnc2ccccc21.I
• InChI: InChI=1S/C20H28N6O.HI/c1-4-21-20(23-13-16-12-18(15(2)3)25-27-16)22-10-7-11-26-14-24-17-8-5-6-9-19(17)26;/h5-6,8-9,12,14-15H,4,7,10-11,13H2,1-3H3,(H2,21,22,23);1H
• InChIKey: SMNGMRIQCUQVOC-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 80.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.40
LogP ≤ 5	3.91
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111585642) is 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C(C)C)no1)NCCCn1cnc2ccccc21.I.

What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is SMNGMRIQCUQVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O.HI/c1-4-21-20(23-13-16-12-18(15(2)3)25-27-16)22-10-7-11-26-14-24-17-8-5-6-9-19(17)26;/h5-6,8-9,12,14-15H,4,7,10-11,13H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 496.40 g/mol, XLogP of 3.91, 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-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111585642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).