1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C20H32F3IN4O2 — CID 111246142

About 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111246142) has the molecular formula C20H32F3IN4O2 and a molecular weight of 544.40 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111246142
• Molecular Formula: C20H32F3IN4O2
• Molecular Weight: 544.40 g/mol
• Exact Mass: 544.15
• IUPAC Name: 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: CCOc1ccc(CCN/C(=N\C)NC2CCN(CC(F)(F)F)C2)cc1OCC.I
• InChI: InChI=1S/C20H31F3N4O2.HI/c1-4-28-17-7-6-15(12-18(17)29-5-2)8-10-25-19(24-3)26-16-9-11-27(13-16)14-20(21,22)23;/h6-7,12,16H,4-5,8-11,13-14H2,1-3H3,(H2,24,25,26);1H
• InChIKey: OMRMOTMROVKJLI-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.40
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
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-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111246142) is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCOc1ccc(CCN/C(=N\C)NC2CCN(CC(F)(F)F)C2)cc1OCC.I.

What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is OMRMOTMROVKJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2.HI/c1-4-28-17-7-6-15(12-18(17)29-5-2)8-10-25-19(24-3)26-16-9-11-27(13-16)14-20(21,22)23;/h6-7,12,16H,4-5,8-11,13-14H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 544.40 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111246142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).