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

C20H24FIN6 — CID 111266778

IUPAC1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCc1ccccc1F.I
InChIInChI=1S/C20H23FN6.HI/c1-3-22-20(26-14-17-6-4-5-7-18(17)21)25-13-16-8-9-19(24-12-16)27-11-10-23-15(27)2;/h4-12H,3,13-14H2,1-2H3,(H2,22,25,26);1H
InChIKeyNNWOPJBJBYZTSV-UHFFFAOYSA-N
MW494.36 g/mol
LogP3.59
Rot. Bonds6

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

1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111266778) has the molecular formula C20H24FIN6 and a molecular weight of 494.36 g/mol. Its IUPAC name is 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111266778
Molecular FormulaC20H24FIN6
Molecular Weight494.36 g/mol
Exact Mass494.11
IUPAC Name1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCc1ccccc1F.I
InChIInChI=1S/C20H23FN6.HI/c1-3-22-20(26-14-17-6-4-5-7-18(17)21)25-13-16-8-9-19(24-12-16)27-11-10-23-15(27)2;/h4-12H,3,13-14H2,1-2H3,(H2,22,25,26);1H
InChIKeyNNWOPJBJBYZTSV-UHFFFAOYSA-N
XLogP3.59
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 53.59
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-(2-fluorophenyl)ethyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111363020
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111903100
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266772
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111853853
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111938401
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111265923
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111183621
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111684686
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471642
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872162
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394610
N-[(2-fluorophenyl)methyl]-1-[6-(2-methylimidazol-1-yl)-3-pyridinyl]methanamine
CID 51086201

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111266778) is 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2ccnc2C)nc1)NCc1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is NNWOPJBJBYZTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6.HI/c1-3-22-20(26-14-17-6-4-5-7-18(17)21)25-13-16-8-9-19(24-12-16)27-11-10-23-15(27)2;/h4-12H,3,13-14H2,1-2H3,(H2,22,25,26);1H.
What are the key properties of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 494.36 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111266778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).