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

C18H22FIN4O — CID 111498813

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC(C)c1ccc(C)o1.I
InChIInChI=1S/C18H21FN4O.HI/c1-4-21-18(23-13(3)17-8-5-12(2)24-17)22-11-15-9-14(10-20)6-7-16(15)19;/h5-9,13H,4,11H2,1-3H3,(H2,21,22,23);1H
InChIKeyCGALZJFLYSGVPM-UHFFFAOYSA-N
MW456.30 g/mol
LogP4.03
Rot. Bonds5

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

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111498813) has the molecular formula C18H22FIN4O and a molecular weight of 456.30 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111498813
Molecular FormulaC18H22FIN4O
Molecular Weight456.30 g/mol
Exact Mass456.08
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC(C)c1ccc(C)o1.I
InChIInChI=1S/C18H21FN4O.HI/c1-4-21-18(23-13(3)17-8-5-12(2)24-17)22-11-15-9-14(10-20)6-7-16(15)19;/h5-9,13H,4,11H2,1-3H3,(H2,21,22,23);1H
InChIKeyCGALZJFLYSGVPM-UHFFFAOYSA-N
XLogP4.03
TPSA73.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 54.03
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

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-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111498626
1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111492179
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine
CID 111498874
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111989206
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111498943
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine
CID 111498294
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)propyl]guanidine
CID 111989161
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111521777
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111498355

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide (CID 111498813) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)NC(C)c1ccc(C)o1.I.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is CGALZJFLYSGVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O.HI/c1-4-21-18(23-13(3)17-8-5-12(2)24-17)22-11-15-9-14(10-20)6-7-16(15)19;/h5-9,13H,4,11H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide?
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 456.30 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111498813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).