2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide

C16H27F2IN4O — CID 111790051

IUPAC2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1c(F)cccc1F)N(C)C)NCCOC.I
InChIInChI=1S/C16H26F2N4O.HI/c1-5-19-16(20-9-10-23-4)21-11-14(22(2)3)15-12(17)7-6-8-13(15)18;/h6-8,14H,5,9-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyYTVIFGKHSLPKPH-UHFFFAOYSA-N
MW456.32 g/mol
LogP2.39
Rot. Bonds8

About 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide

2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 111790051) has the molecular formula C16H27F2IN4O and a molecular weight of 456.32 g/mol. Its IUPAC name is 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID111790051
Molecular FormulaC16H27F2IN4O
Molecular Weight456.32 g/mol
Exact Mass456.12
IUPAC Name2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1c(F)cccc1F)N(C)C)NCCOC.I
InChIInChI=1S/C16H26F2N4O.HI/c1-5-19-16(20-9-10-23-4)21-11-14(22(2)3)15-12(17)7-6-8-13(15)18;/h6-8,14H,5,9-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyYTVIFGKHSLPKPH-UHFFFAOYSA-N
XLogP2.39
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110975535
1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 111968011
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406509
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110940029
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111796379
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651103
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111779079
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111794890
1-ethyl-3-(2-methoxyethyl)-2-(3-methyl-2-phenylbutyl)guanidine;hydroiodide
CID 110942185
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 109475869
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
1-ethyl-3-(2-methoxyethyl)-2-(2-phenoxybutyl)guanidine;hydroiodide
CID 111560738

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (CID 111790051) is 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1c(F)cccc1F)N(C)C)NCCOC.I.
What is the InChIKey of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is YTVIFGKHSLPKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N4O.HI/c1-5-19-16(20-9-10-23-4)21-11-14(22(2)3)15-12(17)7-6-8-13(15)18;/h6-8,14H,5,9-11H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 456.32 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111790051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).