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

C17H25BrF3IN4O — CID 111914071

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

2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111914071) has the molecular formula C17H25BrF3IN4O and a molecular weight of 565.22 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111914071
• Molecular Formula: C17H25BrF3IN4O
• Molecular Weight: 565.22 g/mol
• Exact Mass: 564.02
• IUPAC Name: 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)c(Br)c1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C17H24BrF3N4O.HI/c1-3-22-16(23-9-12-4-5-15(26-2)14(18)8-12)24-13-6-7-25(10-13)11-17(19,20)21;/h4-5,8,13H,3,6-7,9-11H2,1-2H3,(H2,22,23,24);1H
• InChIKey: LTIZFEAVMDRWDZ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.22
LogP ≤ 5	3.77
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 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111914071) is 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(Br)c1)NC1CCN(CC(F)(F)F)C1.I.

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

The InChIKey is LTIZFEAVMDRWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrF3N4O.HI/c1-3-22-16(23-9-12-4-5-15(26-2)14(18)8-12)24-13-6-7-25(10-13)11-17(19,20)21;/h4-5,8,13H,3,6-7,9-11H2,1-2H3,(H2,22,23,24);1H.

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

2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 565.22 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111914071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).