1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

C17H20F3IN4O3 — CID 111050209

IUPAC1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2ccnc(OCC(F)(F)F)c2)c1.I
InChIInChI=1S/C17H19F3N4O3.HI/c1-25-12-3-4-14(26-2)13(8-12)24-16(21)23-9-11-5-6-22-15(7-11)27-10-17(18,19)20;/h3-8H,9-10H2,1-2H3,(H3,21,23,24);1H
InChIKeySFDPSLNPVMNQBH-UHFFFAOYSA-N
MW512.27 g/mol
LogP3.58
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111050209) has the molecular formula C17H20F3IN4O3 and a molecular weight of 512.27 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111050209
Molecular FormulaC17H20F3IN4O3
Molecular Weight512.27 g/mol
Exact Mass512.05
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2ccnc(OCC(F)(F)F)c2)c1.I
InChIInChI=1S/C17H19F3N4O3.HI/c1-25-12-3-4-14(26-2)13(8-12)24-16(21)23-9-11-5-6-22-15(7-11)27-10-17(18,19)20;/h3-8H,9-10H2,1-2H3,(H3,21,23,24);1H
InChIKeySFDPSLNPVMNQBH-UHFFFAOYSA-N
XLogP3.58
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.27
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[(2-cyclopentyloxy-4-pyridinyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111049963
1-propan-2-yl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050187
1-(3,4-dimethylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111050182
1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053856
1-(2,5-dimethoxyphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119119949
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111097988
1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815265
1-(2,5-dimethoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119120385
1-(2,5-diethoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050501
N-[5-[[[amino-(2,5-dimethoxyanilino)methylidene]amino]methyl]-2-pyridinyl]acetamide
CID 166229134
1-tert-butyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048173
1-cyclohexyl-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111050169

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide (CID 111050209) is 1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/Cc2ccnc(OCC(F)(F)F)c2)c1.I.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is SFDPSLNPVMNQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3.HI/c1-25-12-3-4-14(26-2)13(8-12)24-16(21)23-9-11-5-6-22-15(7-11)27-10-17(18,19)20;/h3-8H,9-10H2,1-2H3,(H3,21,23,24);1H.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide?
1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 512.27 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111050209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).