1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C21H33IN6O — CID 111292012

About 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111292012) has the molecular formula C21H33IN6O and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111292012
• Molecular Formula: C21H33IN6O
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.18
• IUPAC Name: 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCn1ccnc1.I
• InChI: InChI=1S/C21H32N6O.HI/c1-3-23-21(24-11-15-26-14-10-22-17-26)25-16-20(27-12-4-5-13-27)18-6-8-19(28-2)9-7-18;/h6-10,14,17,20H,3-5,11-13,15-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: SBXONUNYIGNTCP-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	2.90
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-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111292012) is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(OC)cc1)N1CCCC1)NCCn1ccnc1.I.

What is the InChIKey of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The InChIKey is SBXONUNYIGNTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O.HI/c1-3-23-21(24-11-15-26-14-10-22-17-26)25-16-20(27-12-4-5-13-27)18-6-8-19(28-2)9-7-18;/h6-10,14,17,20H,3-5,11-13,15-16H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111292012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).