1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide

C22H30IN5O2 — CID 111682541

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111682541) has the molecular formula C22H30IN5O2 and a molecular weight of 523.42 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111682541
• Molecular Formula: C22H30IN5O2
• Molecular Weight: 523.42 g/mol
• Exact Mass: 523.14
• IUPAC Name: 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)Oc1ccccc1OC)NCCc1nc2ccccc2[nH]1.I
• InChI: InChI=1S/C22H29N5O2.HI/c1-4-23-22(24-14-13-21-26-17-9-5-6-10-18(17)27-21)25-15-16(2)29-20-12-8-7-11-19(20)28-3;/h5-12,16H,4,13-15H2,1-3H3,(H,26,27)(H2,23,24,25);1H
• InChIKey: UILALOCWMJBRCQ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 83.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	3.75
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 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111682541) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccccc1OC)NCCc1nc2ccccc2[nH]1.I.

What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?

The InChIKey is UILALOCWMJBRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2.HI/c1-4-23-22(24-14-13-21-26-17-9-5-6-10-18(17)27-21)25-15-16(2)29-20-12-8-7-11-19(20)28-3;/h5-12,16H,4,13-15H2,1-3H3,(H,26,27)(H2,23,24,25);1H.

What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 523.42 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111682541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).