2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide

C21H26IN5O2 — CID 111380048

About 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide

2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111380048) has the molecular formula C21H26IN5O2 and a molecular weight of 507.38 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111380048
• Molecular Formula: C21H26IN5O2
• Molecular Weight: 507.38 g/mol
• Exact Mass: 507.11
• IUPAC Name: 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1nc2ccccc2[nH]1)NCCc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C21H25N5O2.HI/c1-2-22-21(23-11-9-15-7-8-18-19(13-15)28-14-27-18)24-12-10-20-25-16-5-3-4-6-17(16)26-20;/h3-8,13H,2,9-12,14H2,1H3,(H,25,26)(H2,22,23,24);1H
• InChIKey: QSWMXGSVTWQUQQ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 83.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.38
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 111380048) is 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCc1nc2ccccc2[nH]1)NCCc1ccc2c(c1)OCO2.I.

What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is QSWMXGSVTWQUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.HI/c1-2-22-21(23-11-9-15-7-8-18-19(13-15)28-14-27-18)24-12-10-20-25-16-5-3-4-6-17(16)26-20;/h3-8,13H,2,9-12,14H2,1H3,(H,25,26)(H2,22,23,24);1H.

What are the key properties of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide?

2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 507.38 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111380048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).