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

C18H28F3IN4O2 — CID 111065423

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111065423) has the molecular formula C18H28F3IN4O2 and a molecular weight of 516.35 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111065423
• Molecular Formula: C18H28F3IN4O2
• Molecular Weight: 516.35 g/mol
• Exact Mass: 516.12
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: COc1ccc(CCN/C(N)=N/CC2CCN(CC(F)(F)F)C2)cc1OC.I
• InChI: InChI=1S/C18H27F3N4O2.HI/c1-26-15-4-3-13(9-16(15)27-2)5-7-23-17(22)24-10-14-6-8-25(11-14)12-18(19,20)21;/h3-4,9,14H,5-8,10-12H2,1-2H3,(H3,22,23,24);1H
• InChIKey: NUUKXMLOQUHIDQ-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 72.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.35
LogP ≤ 5	2.65
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-dimethoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111065423) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CC2CCN(CC(F)(F)F)C2)cc1OC.I.

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

The InChIKey is NUUKXMLOQUHIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2.HI/c1-26-15-4-3-13(9-16(15)27-2)5-7-23-17(22)24-10-14-6-8-25(11-14)12-18(19,20)21;/h3-4,9,14H,5-8,10-12H2,1-2H3,(H3,22,23,24);1H.

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 516.35 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111065423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).