1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C16H20FIN4O — CID 111790351

IUPAC1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NCc1ccccn1.I
InChIInChI=1S/C16H19FN4O.HI/c1-2-18-16(21-11-13-5-3-4-8-19-13)20-10-12-6-7-15(22)14(17)9-12;/h3-9,22H,2,10-11H2,1H3,(H2,18,20,21);1H
InChIKeyFUROJIITSFBNLP-UHFFFAOYSA-N
MW430.27 g/mol
LogP2.80
Rot. Bonds5

About 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111790351) has the molecular formula C16H20FIN4O and a molecular weight of 430.27 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111790351
Molecular FormulaC16H20FIN4O
Molecular Weight430.27 g/mol
Exact Mass430.07
IUPAC Name1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)NCc1ccccn1.I
InChIInChI=1S/C16H19FN4O.HI/c1-2-18-16(21-11-13-5-3-4-8-19-13)20-10-12-6-7-15(22)14(17)9-12;/h3-9,22H,2,10-11H2,1H3,(H2,18,20,21);1H
InChIKeyFUROJIITSFBNLP-UHFFFAOYSA-N
XLogP2.80
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 52.80
H-Bond Donors ≤ 53
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

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111826209
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967739
1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111758868
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110967740
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191443
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794830
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967561
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111794038
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967573
1-ethyl-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110967482
2-[[6-(diethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967537
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(2-phenylethyl)guanidine
CID 111792169

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111790351) is 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)c(F)c1)NCc1ccccn1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is FUROJIITSFBNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O.HI/c1-2-18-16(21-11-13-5-3-4-8-19-13)20-10-12-6-7-15(22)14(17)9-12;/h3-9,22H,2,10-11H2,1H3,(H2,18,20,21);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 430.27 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111790351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).