2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C23H33IN4O3 — CID 111992190

About 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111992190) has the molecular formula C23H33IN4O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• PubChem CID: 111992190
• Molecular Formula: C23H33IN4O3
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.16
• IUPAC Name: 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC1CCN(c2ccccc2)C1.I
• InChI: InChI=1S/C23H32N4O3.HI/c1-4-24-23(26-17-12-13-27(16-17)18-8-6-5-7-9-18)25-15-21(28)20-14-19(29-2)10-11-22(20)30-3;/h5-11,14,17,21,28H,4,12-13,15-16H2,1-3H3,(H2,24,25,26);1H
• InChIKey: FVUCLGJWMCSYQJ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 78.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
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 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111992190) is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC1CCN(c2ccccc2)C1.I.

What is the InChIKey of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

The InChIKey is FVUCLGJWMCSYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3.HI/c1-4-24-23(26-17-12-13-27(16-17)18-8-6-5-7-9-18)25-15-21(28)20-14-19(29-2)10-11-22(20)30-3;/h5-11,14,17,21,28H,4,12-13,15-16H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 540.45 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111992190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).