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

C19H21F2IN4 — CID 111498929

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NCCc1cccc(F)c1.I
InChIInChI=1S/C19H20F2N4.HI/c1-2-23-19(24-9-8-14-4-3-5-17(20)11-14)25-13-16-10-15(12-22)6-7-18(16)21;/h3-7,10-11H,2,8-9,13H2,1H3,(H2,23,24,25);1H
InChIKeyBOXMCFVGKYMAQJ-UHFFFAOYSA-N
MW470.31 g/mol
LogP3.75
Rot. Bonds6

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

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111498929) has the molecular formula C19H21F2IN4 and a molecular weight of 470.31 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111498929
Molecular FormulaC19H21F2IN4
Molecular Weight470.31 g/mol
Exact Mass470.08
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NCCc1cccc(F)c1.I
InChIInChI=1S/C19H20F2N4.HI/c1-2-23-19(24-9-8-14-4-3-5-17(20)11-14)25-13-16-10-15(12-22)6-7-18(16)21;/h3-7,10-11H,2,8-9,13H2,1H3,(H2,23,24,25);1H
InChIKeyBOXMCFVGKYMAQJ-UHFFFAOYSA-N
XLogP3.75
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 53.75
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-phenylpropyl)guanidine;hydroiodide
CID 111498355
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111498356
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265832
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine
CID 111498294
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362773
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111521700
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-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111498206
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111492179
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111363065

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111498929) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)NCCc1cccc(F)c1.I.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is BOXMCFVGKYMAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4.HI/c1-2-23-19(24-9-8-14-4-3-5-17(20)11-14)25-13-16-10-15(12-22)6-7-18(16)21;/h3-7,10-11H,2,8-9,13H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 470.31 g/mol, XLogP of 3.75, 6 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-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111498929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).