1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C23H26FIN4O2 — CID 111171350

IUPAC1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(Oc2ccc(F)cc2)nc1.I
InChIInChI=1S/C23H25FN4O2.HI/c1-25-23(26-14-13-17-3-8-20(29-2)9-4-17)28-16-18-5-12-22(27-15-18)30-21-10-6-19(24)7-11-21;/h3-12,15H,13-14,16H2,1-2H3,(H2,25,26,28);1H
InChIKeyOJPNUVBBVUKUGS-UHFFFAOYSA-N
MW536.39 g/mol
LogP4.55
Rot. Bonds8

About 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111171350) has the molecular formula C23H26FIN4O2 and a molecular weight of 536.39 g/mol. Its IUPAC name is 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111171350
Molecular FormulaC23H26FIN4O2
Molecular Weight536.39 g/mol
Exact Mass536.11
IUPAC Name1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(Oc2ccc(F)cc2)nc1.I
InChIInChI=1S/C23H25FN4O2.HI/c1-25-23(26-14-13-17-3-8-20(29-2)9-4-17)28-16-18-5-12-22(27-15-18)30-21-10-6-19(24)7-11-21;/h3-12,15H,13-14,16H2,1-2H3,(H2,25,26,28);1H
InChIKeyOJPNUVBBVUKUGS-UHFFFAOYSA-N
XLogP4.55
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.39
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232698
1-[2-(2-fluorophenyl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111362535
1-(2-methoxyethyl)-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110939349
1-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-propylguanidine
CID 111225203
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111973456
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864594
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171081
1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952307
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134454
1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111224099
1-[2-(1H-indol-3-yl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 110995399
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111878003

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111171350) is 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)cc1)NCc1ccc(Oc2ccc(F)cc2)nc1.I.
What is the InChIKey of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is OJPNUVBBVUKUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2.HI/c1-25-23(26-14-13-17-3-8-20(29-2)9-4-17)28-16-18-5-12-22(27-15-18)30-21-10-6-19(24)7-11-21;/h3-12,15H,13-14,16H2,1-2H3,(H2,25,26,28);1H.
What are the key properties of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 536.39 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111171350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).