2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine

C17H18FN5 — CID 111758981

IUPAC2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1F)NCc1ccccn1
InChIInChI=1S/C17H18FN5/c1-2-20-17(23-12-15-5-3-4-8-21-15)22-11-14-7-6-13(10-19)9-16(14)18/h3-9H,2,11-12H2,1H3,(H2,20,22,23)
InChIKeyGLKDAWHXGZYQJY-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.35
Rot. Bonds5

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

2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 111758981) has the molecular formula C17H18FN5 and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
PubChem CID111758981
Molecular FormulaC17H18FN5
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC Name2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1F)NCc1ccccn1
InChIInChI=1S/C17H18FN5/c1-2-20-17(23-12-15-5-3-4-8-21-15)22-11-14-7-6-13(10-19)9-16(14)18/h3-9H,2,11-12H2,1H3,(H2,20,22,23)
InChIKeyGLKDAWHXGZYQJY-UHFFFAOYSA-N
XLogP2.35
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.35
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'}

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Related Compounds

2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762470
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969467
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110971373
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111760692
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967811
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767364
2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine
CID 111758832
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790351
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111763357
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193324

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine (CID 111758981) is 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccc(C#N)cc1F)NCc1ccccn1.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is GLKDAWHXGZYQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5/c1-2-20-17(23-12-15-5-3-4-8-21-15)22-11-14-7-6-13(10-19)9-16(14)18/h3-9H,2,11-12H2,1H3,(H2,20,22,23).
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine?
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 311.36 g/mol, XLogP of 2.35, 5 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-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 111758981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).