1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C20H28FIN4O2 — CID 111853641

IUPAC1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCOC)nc1)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C20H27FN4O2.HI/c1-4-22-20(24-12-16-5-7-18(21)15(2)11-16)25-14-17-6-8-19(23-13-17)27-10-9-26-3;/h5-8,11,13H,4,9-10,12,14H2,1-3H3,(H2,22,24,25);1H
InChIKeyDTIIMYIVNGUDDD-UHFFFAOYSA-N
MW502.37 g/mol
LogP3.43
Rot. Bonds9

About 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111853641) has the molecular formula C20H28FIN4O2 and a molecular weight of 502.37 g/mol. Its IUPAC name is 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111853641
Molecular FormulaC20H28FIN4O2
Molecular Weight502.37 g/mol
Exact Mass502.12
IUPAC Name1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCOC)nc1)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C20H27FN4O2.HI/c1-4-22-20(24-12-16-5-7-18(21)15(2)11-16)25-14-17-6-8-19(23-13-17)27-10-9-26-3;/h5-8,11,13H,4,9-10,12,14H2,1-3H3,(H2,22,24,25);1H
InChIKeyDTIIMYIVNGUDDD-UHFFFAOYSA-N
XLogP3.43
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111845573
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111853350
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111902291
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181787
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871401
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111853969
1-ethyl-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939306
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259091
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111853853
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377752
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111845031
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111176597

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111853641) is 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCOC)nc1)NCc1ccc(F)c(C)c1.I.
What is the InChIKey of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is DTIIMYIVNGUDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2.HI/c1-4-22-20(24-12-16-5-7-18(21)15(2)11-16)25-14-17-6-8-19(23-13-17)27-10-9-26-3;/h5-8,11,13H,4,9-10,12,14H2,1-3H3,(H2,22,24,25);1H.
What are the key properties of 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 502.37 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111853641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).