2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C18H21FIN5 — CID 111762470

IUPAC2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1F)NCCc1ccccn1.I
InChIInChI=1S/C18H20FN5.HI/c1-2-21-18(23-10-8-16-5-3-4-9-22-16)24-13-15-7-6-14(12-20)11-17(15)19;/h3-7,9,11H,2,8,10,13H2,1H3,(H2,21,23,24);1H
InChIKeyCHJYNEBLSQTKOB-UHFFFAOYSA-N
MW453.30 g/mol
LogP3.01
Rot. Bonds6

About 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111762470) has the molecular formula C18H21FIN5 and a molecular weight of 453.30 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111762470
Molecular FormulaC18H21FIN5
Molecular Weight453.30 g/mol
Exact Mass453.08
IUPAC Name2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C#N)cc1F)NCCc1ccccn1.I
InChIInChI=1S/C18H20FN5.HI/c1-2-21-18(23-10-8-16-5-3-4-9-22-16)24-13-15-7-6-14(12-20)11-17(15)19;/h3-7,9,11H,2,8,10,13H2,1H3,(H2,21,23,24);1H
InChIKeyCHJYNEBLSQTKOB-UHFFFAOYSA-N
XLogP3.01
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 53.01
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-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 111758981
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193324
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193565
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111760692
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767364
2-[(2,6-difluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 75496465
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191443
1-[2-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 111782038
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111636107
1-ethyl-2,3-bis(2-pyridin-2-ylethyl)guanidine
CID 111191182
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111604024

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111762470) is 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C#N)cc1F)NCCc1ccccn1.I.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is CHJYNEBLSQTKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5.HI/c1-2-21-18(23-10-8-16-5-3-4-9-22-16)24-13-15-7-6-14(12-20)11-17(15)19;/h3-7,9,11H,2,8,10,13H2,1H3,(H2,21,23,24);1H.
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 453.30 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111762470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).