2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide

C20H24FIN4 — CID 111498626

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC(C)c1ccccc1C.I
InChIInChI=1S/C20H23FN4.HI/c1-4-23-20(25-15(3)18-8-6-5-7-14(18)2)24-13-17-11-16(12-22)9-10-19(17)21;/h5-11,15H,4,13H2,1-3H3,(H2,23,24,25);1H
InChIKeyIYVPVZFWZZBHJZ-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.44
Rot. Bonds5

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111498626) has the molecular formula C20H24FIN4 and a molecular weight of 466.34 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111498626
Molecular FormulaC20H24FIN4
Molecular Weight466.34 g/mol
Exact Mass466.10
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC(C)c1ccccc1C.I
InChIInChI=1S/C20H23FN4.HI/c1-4-23-20(25-15(3)18-8-6-5-7-14(18)2)24-13-17-11-16(12-22)9-10-19(17)21;/h5-11,15H,4,13H2,1-3H3,(H2,23,24,25);1H
InChIKeyIYVPVZFWZZBHJZ-UHFFFAOYSA-N
XLogP4.44
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111498206
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 111498813
1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111492179
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine
CID 111498874
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111989206
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111498355
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111498356
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
1-[1-(2-bromophenyl)ethyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine
CID 111498655
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111498929
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111498943

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide (CID 111498626) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)NC(C)c1ccccc1C.I.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is IYVPVZFWZZBHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4.HI/c1-4-23-20(25-15(3)18-8-6-5-7-14(18)2)24-13-17-11-16(12-22)9-10-19(17)21;/h5-11,15H,4,13H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide?
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 466.34 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111498626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).