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

C20H24FIN4 — CID 111498355

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NCCCc1ccccc1.I
InChIInChI=1S/C20H23FN4.HI/c1-2-23-20(24-12-6-9-16-7-4-3-5-8-16)25-15-18-13-17(14-22)10-11-19(18)21;/h3-5,7-8,10-11,13H,2,6,9,12,15H2,1H3,(H2,23,24,25);1H
InChIKeyZNEHEIOVVGSHLC-UHFFFAOYSA-N
MW466.34 g/mol
LogP4.00
Rot. Bonds7

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

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111498355) 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-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111498355
Molecular FormulaC20H24FIN4
Molecular Weight466.34 g/mol
Exact Mass466.10
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NCCCc1ccccc1.I
InChIInChI=1S/C20H23FN4.HI/c1-2-23-20(24-12-6-9-16-7-4-3-5-8-16)25-15-18-13-17(14-22)10-11-19(18)21;/h3-5,7-8,10-11,13H,2,6,9,12,15H2,1H3,(H2,23,24,25);1H
InChIKeyZNEHEIOVVGSHLC-UHFFFAOYSA-N
XLogP4.00
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
CID 111498356
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111498929
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine
CID 111498294
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111498354
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-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111498206
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111760692
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362773
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135462
2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine
CID 111821591
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111498355) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)NCCCc1ccccc1.I.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is ZNEHEIOVVGSHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4.HI/c1-2-23-20(24-12-6-9-16-7-4-3-5-8-16)25-15-18-13-17(14-22)10-11-19(18)21;/h3-5,7-8,10-11,13H,2,6,9,12,15H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide?
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 466.34 g/mol, XLogP of 4.00, 7 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-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111498355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).