1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C23H26FIN4O3 — CID 111051379

IUPAC1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2ccc(Oc3ccc(F)cc3)nc2)c1.I
InChIInChI=1S/C23H25FN4O3.HI/c1-3-29-19-10-11-21(30-4-2)20(13-19)28-23(25)27-15-16-5-12-22(26-14-16)31-18-8-6-17(24)7-9-18;/h5-14H,3-4,15H2,1-2H3,(H3,25,27,28);1H
InChIKeyCBTCYHXUGHKACB-UHFFFAOYSA-N
MW552.39 g/mol
LogP5.36
Rot. Bonds9

About 1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111051379) has the molecular formula C23H26FIN4O3 and a molecular weight of 552.39 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111051379
Molecular FormulaC23H26FIN4O3
Molecular Weight552.39 g/mol
Exact Mass552.10
IUPAC Name1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/Cc2ccc(Oc3ccc(F)cc3)nc2)c1.I
InChIInChI=1S/C23H25FN4O3.HI/c1-3-29-19-10-11-21(30-4-2)20(13-19)28-23(25)27-15-16-5-12-22(26-14-16)31-18-8-6-17(24)7-9-18;/h5-14H,3-4,15H2,1-2H3,(H3,25,27,28);1H
InChIKeyCBTCYHXUGHKACB-UHFFFAOYSA-N
XLogP5.36
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.39
LogP ≤ 55.36
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

1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
1-(2,5-diethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023388
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
1-(2,5-diethoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050501
1-(2,5-diethoxyphenyl)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]guanidine
CID 111090131
1-(2,5-diethoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111033550
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111051373
1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064494
1-(2,5-diethoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111822463

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111051379) is 1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCOc1ccc(OCC)c(N/C(N)=N/Cc2ccc(Oc3ccc(F)cc3)nc2)c1.I.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is CBTCYHXUGHKACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3.HI/c1-3-29-19-10-11-21(30-4-2)20(13-19)28-23(25)27-15-16-5-12-22(26-14-16)31-18-8-6-17(24)7-9-18;/h5-14H,3-4,15H2,1-2H3,(H3,25,27,28);1H.
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 552.39 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111051379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).