2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine

C17H23FN4 — CID 111758832

IUPAC2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1F)NC1CCCCC1
InChIInChI=1S/C17H23FN4/c1-2-20-17(22-15-6-4-3-5-7-15)21-12-14-9-8-13(11-19)10-16(14)18/h8-10,15H,2-7,12H2,1H3,(H2,20,21,22)
InChIKeyWVDQYTQICCFCGM-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.09
Rot. Bonds4

About 2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine

2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine (PubChem CID 111758832) has the molecular formula C17H23FN4 and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine
PubChem CID111758832
Molecular FormulaC17H23FN4
Molecular Weight302.40 g/mol
Exact Mass302.19
IUPAC Name2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1F)NC1CCCCC1
InChIInChI=1S/C17H23FN4/c1-2-20-17(22-15-6-4-3-5-7-15)21-12-14-9-8-13(11-19)10-16(14)18/h8-10,15H,2-7,12H2,1H3,(H2,20,21,22)
InChIKeyWVDQYTQICCFCGM-UHFFFAOYSA-N
XLogP3.09
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.09
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'}

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Related Compounds

2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
2-[(5-cyano-2-fluorophenyl)methyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111992523
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111767263
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111760692
methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111993763
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111763357
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine
CID 111998463
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide
CID 111994440
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111521777
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 111758981
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111998462

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine (CID 111758832) is 2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine is CCN/C(=N\Cc1ccc(C#N)cc1F)NC1CCCCC1.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine?
The InChIKey is WVDQYTQICCFCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4/c1-2-20-17(22-15-6-4-3-5-7-15)21-12-14-9-8-13(11-19)10-16(14)18/h8-10,15H,2-7,12H2,1H3,(H2,20,21,22).
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine?
2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine has a molecular weight of 302.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine is sourced from PubChem (CID 111758832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).