1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide

C21H28IN5O2 — CID 111034406

About 1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide

1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111034406) has the molecular formula C21H28IN5O2 and a molecular weight of 509.39 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111034406
• Molecular Formula: C21H28IN5O2
• Molecular Weight: 509.39 g/mol
• Exact Mass: 509.13
• IUPAC Name: 1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
• SMILES: CCOc1ccc(OCC)c(N/C(N)=N/CCn2c(C)nc3ccccc32)c1.I
• InChI: InChI=1S/C21H27N5O2.HI/c1-4-27-16-10-11-20(28-5-2)18(14-16)25-21(22)23-12-13-26-15(3)24-17-8-6-7-9-19(17)26;/h6-11,14H,4-5,12-13H2,1-3H3,(H3,22,23,25);1H
• InChIKey: SDZRTQAGNRWWQV-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 86.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.39
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide (CID 111034406) is 1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide is CCOc1ccc(OCC)c(N/C(N)=N/CCn2c(C)nc3ccccc32)c1.I.

What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?

The InChIKey is SDZRTQAGNRWWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.HI/c1-4-27-16-10-11-20(28-5-2)18(14-16)25-21(22)23-12-13-26-15(3)24-17-8-6-7-9-19(17)26;/h6-11,14H,4-5,12-13H2,1-3H3,(H3,22,23,25);1H.

What are the key properties of 1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?

1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 509.39 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-diethoxyphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111034406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).