1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C18H22F3IN4O — CID 111420892

IUPAC1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOc1ncccc1CN/C(=N\C)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C18H21F3N4O.HI/c1-3-26-16-14(5-4-10-23-16)12-25-17(22-2)24-11-13-6-8-15(9-7-13)18(19,20)21;/h4-10H,3,11-12H2,1-2H3,(H2,22,24,25);1H
InChIKeyXLLNVNPYSKLPCS-UHFFFAOYSA-N
MW494.30 g/mol
LogP3.98
Rot. Bonds6

About 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111420892) has the molecular formula C18H22F3IN4O and a molecular weight of 494.30 g/mol. Its IUPAC name is 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111420892
Molecular FormulaC18H22F3IN4O
Molecular Weight494.30 g/mol
Exact Mass494.08
IUPAC Name1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCOc1ncccc1CN/C(=N\C)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C18H21F3N4O.HI/c1-3-26-16-14(5-4-10-23-16)12-25-17(22-2)24-11-13-6-8-15(9-7-13)18(19,20)21;/h4-10H,3,11-12H2,1-2H3,(H2,22,24,25);1H
InChIKeyXLLNVNPYSKLPCS-UHFFFAOYSA-N
XLogP3.98
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.30
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(2-ethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134006403
2-methyl-1-[(4-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111245298
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229666
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847917
1-benzyl-2-methyl-3-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110952639
1-(cyclopropylmethyl)-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111867441
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216677
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000366
1-(2-ethylbutyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111890450
N-tert-butyl-2-[[N-[(2-ethoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 75421235
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111845048
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004610

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111420892) is 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCOc1ncccc1CN/C(=N\C)NCc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XLLNVNPYSKLPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O.HI/c1-3-26-16-14(5-4-10-23-16)12-25-17(22-2)24-11-13-6-8-15(9-7-13)18(19,20)21;/h4-10H,3,11-12H2,1-2H3,(H2,22,24,25);1H.
What are the key properties of 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 494.30 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111420892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).