1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C23H26FIN4O2 — CID 111877854

IUPAC1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2ccc(OC)cc2)nc1)NCc1cccc(F)c1.I
InChIInChI=1S/C23H25FN4O2.HI/c1-3-25-23(27-14-17-5-4-6-19(24)13-17)28-16-18-7-12-22(26-15-18)30-21-10-8-20(29-2)9-11-21;/h4-13,15H,3,14,16H2,1-2H3,(H2,25,27,28);1H
InChIKeyAULGQCUPEGRGKV-UHFFFAOYSA-N
MW536.39 g/mol
LogP4.89
Rot. Bonds8

About 1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111877854) has the molecular formula C23H26FIN4O2 and a molecular weight of 536.39 g/mol. Its IUPAC name is 1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111877854
Molecular FormulaC23H26FIN4O2
Molecular Weight536.39 g/mol
Exact Mass536.11
IUPAC Name1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2ccc(OC)cc2)nc1)NCc1cccc(F)c1.I
InChIInChI=1S/C23H25FN4O2.HI/c1-3-25-23(27-14-17-5-4-6-19(24)13-17)28-16-18-7-12-22(26-15-18)30-21-10-8-20(29-2)9-11-21;/h4-13,15H,3,14,16H2,1-2H3,(H2,25,27,28);1H
InChIKeyAULGQCUPEGRGKV-UHFFFAOYSA-N
XLogP4.89
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 ≤ 54.89
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-ethyl-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111249833
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111176597
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981310
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111878003
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(furan-2-ylmethyl)guanidine
CID 110937258
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methoxyethyl)guanidine
CID 110939348
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181787
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249543
2-[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111876130
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627389
1-cyclopropyl-3-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 110988546
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111853350

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111877854) is 1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Oc2ccc(OC)cc2)nc1)NCc1cccc(F)c1.I.
What is the InChIKey of 1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is AULGQCUPEGRGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2.HI/c1-3-25-23(27-14-17-5-4-6-19(24)13-17)28-16-18-7-12-22(26-15-18)30-21-10-8-20(29-2)9-11-21;/h4-13,15H,3,14,16H2,1-2H3,(H2,25,27,28);1H.
What are the key properties of 1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 536.39 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111877854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).