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

C19H30F3IN4O — CID 111338846

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

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111338846) has the molecular formula C19H30F3IN4O and a molecular weight of 514.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111338846
• Molecular Formula: C19H30F3IN4O
• Molecular Weight: 514.37 g/mol
• Exact Mass: 514.14
• IUPAC Name: 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCc1ccccc1OC.I
• InChI: InChI=1S/C19H29F3N4O.HI/c1-3-23-18(24-10-8-16-6-4-5-7-17(16)27-2)25-12-15-9-11-26(13-15)14-19(20,21)22;/h4-7,15H,3,8-14H2,1-2H3,(H2,23,24,25);1H
• InChIKey: ZFPSHBDCOCFWCS-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.37
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111338846) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCc1ccccc1OC.I.

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

The InChIKey is ZFPSHBDCOCFWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O.HI/c1-3-23-18(24-10-8-16-6-4-5-7-17(16)27-2)25-12-15-9-11-26(13-15)14-19(20,21)22;/h4-7,15H,3,8-14H2,1-2H3,(H2,23,24,25);1H.

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

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 514.37 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111338846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).