1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

C15H21FIN5 — CID 111266524

IUPAC1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCc1ccccc1F.I
InChIInChI=1S/C15H20FN5.HI/c1-3-17-15(18-8-12-9-20-21(2)11-12)19-10-13-6-4-5-7-14(13)16;/h4-7,9,11H,3,8,10H2,1-2H3,(H2,17,18,19);1H
InChIKeyRNOFDGVCQMJYAL-UHFFFAOYSA-N
MW417.27 g/mol
LogP2.43
Rot. Bonds5

About 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111266524) has the molecular formula C15H21FIN5 and a molecular weight of 417.27 g/mol. Its IUPAC name is 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111266524
Molecular FormulaC15H21FIN5
Molecular Weight417.27 g/mol
Exact Mass417.08
IUPAC Name1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCc1ccccc1F.I
InChIInChI=1S/C15H20FN5.HI/c1-3-17-15(18-8-12-9-20-21(2)11-12)19-10-13-6-4-5-7-14(13)16;/h4-7,9,11H,3,8,10H2,1-2H3,(H2,17,18,19);1H
InChIKeyRNOFDGVCQMJYAL-UHFFFAOYSA-N
XLogP2.43
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111636862
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111174509
1-ethyl-3-[(3-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111551547
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111266523
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111265103
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111266949
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111265923
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111266184
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111228005
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111980192
4-[[[ethylamino-[(2-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111264972
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551678

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111266524) is 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(C)c1)NCc1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is RNOFDGVCQMJYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5.HI/c1-3-17-15(18-8-12-9-20-21(2)11-12)19-10-13-6-4-5-7-14(13)16;/h4-7,9,11H,3,8,10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 417.27 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111266524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).