1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

C23H34FIN4O2 — CID 111715647

IUPAC1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)NCC(CCO)CC(C)C.I
InChIInChI=1S/C23H33FN4O2.HI/c1-4-25-23(27-14-18(11-12-29)13-17(2)3)28-16-19-5-10-22(26-15-19)30-21-8-6-20(24)7-9-21;/h5-10,15,17-18,29H,4,11-14,16H2,1-3H3,(H2,25,27,28);1H
InChIKeyZMHYEZFXQYQSNB-UHFFFAOYSA-N
MW544.45 g/mol
LogP4.73
Rot. Bonds11

About 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (PubChem CID 111715647) has the molecular formula C23H34FIN4O2 and a molecular weight of 544.45 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
PubChem CID111715647
Molecular FormulaC23H34FIN4O2
Molecular Weight544.45 g/mol
Exact Mass544.17
IUPAC Name1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)NCC(CCO)CC(C)C.I
InChIInChI=1S/C23H33FN4O2.HI/c1-4-25-23(27-14-18(11-12-29)13-17(2)3)28-16-19-5-10-22(26-15-19)30-21-8-6-20(24)7-9-21;/h5-10,15,17-18,29H,4,11-14,16H2,1-3H3,(H2,25,27,28);1H
InChIKeyZMHYEZFXQYQSNB-UHFFFAOYSA-N
XLogP4.73
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.45
LogP ≤ 54.73
H-Bond Donors ≤ 53
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-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715780
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714749
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111714782
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111714860
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713385
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methoxyethyl)guanidine
CID 110939348
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111628894
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111714656
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111715494
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(furan-2-ylmethyl)guanidine
CID 110937258
N-[2-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927989
1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111877854

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (CID 111715647) is 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Oc2ccc(F)cc2)nc1)NCC(CCO)CC(C)C.I.
What is the InChIKey of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The InChIKey is ZMHYEZFXQYQSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O2.HI/c1-4-25-23(27-14-18(11-12-29)13-17(2)3)28-16-19-5-10-22(26-15-19)30-21-8-6-20(24)7-9-21;/h5-10,15,17-18,29H,4,11-14,16H2,1-3H3,(H2,25,27,28);1H.
What are the key properties of 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide has a molecular weight of 544.45 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is sourced from PubChem (CID 111715647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).