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

C21H26FIN6 — CID 111363020

IUPAC1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCCc1ccccc1F.I
InChIInChI=1S/C21H25FN6.HI/c1-3-23-21(25-11-10-18-6-4-5-7-19(18)22)27-15-17-8-9-20(26-14-17)28-13-12-24-16(28)2;/h4-9,12-14H,3,10-11,15H2,1-2H3,(H2,23,25,27);1H
InChIKeyXETFKTXLLIXETF-UHFFFAOYSA-N
MW508.38 g/mol
LogP3.63
Rot. Bonds7

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

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111363020) has the molecular formula C21H26FIN6 and a molecular weight of 508.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111363020
Molecular FormulaC21H26FIN6
Molecular Weight508.38 g/mol
Exact Mass508.12
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCCc1ccccc1F.I
InChIInChI=1S/C21H25FN6.HI/c1-3-23-21(25-11-10-18-6-4-5-7-19(18)22)27-15-17-8-9-20(26-14-17)28-13-12-24-16(28)2;/h4-9,12-14H,3,10-11,15H2,1-2H3,(H2,23,25,27);1H
InChIKeyXETFKTXLLIXETF-UHFFFAOYSA-N
XLogP3.63
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 53.63
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-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111266778
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471642
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111903100
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362537
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111684686
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111972548
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111853853
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111973881
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111209585
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266772
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906077
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111338931

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111363020) is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCCc1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is XETFKTXLLIXETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6.HI/c1-3-23-21(25-11-10-18-6-4-5-7-19(18)22)27-15-17-8-9-20(26-14-17)28-13-12-24-16(28)2;/h4-9,12-14H,3,10-11,15H2,1-2H3,(H2,23,25,27);1H.
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 508.38 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111363020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).