2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine

C23H25FN6 — CID 111996305

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCCN(c2ccccc2C#N)C1
InChIInChI=1S/C23H25FN6/c1-2-27-23(28-15-19-12-17(13-25)9-10-21(19)24)29-20-7-5-11-30(16-20)22-8-4-3-6-18(22)14-26/h3-4,6,8-10,12,20H,2,5,7,11,15-16H2,1H3,(H2,27,28,29)
InChIKeyQYOJPYQEIIPSKG-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.29
Rot. Bonds5

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine

2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine (PubChem CID 111996305) has the molecular formula C23H25FN6 and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine
PubChem CID111996305
Molecular FormulaC23H25FN6
Molecular Weight404.49 g/mol
Exact Mass404.21
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCCN(c2ccccc2C#N)C1
InChIInChI=1S/C23H25FN6/c1-2-27-23(28-15-19-12-17(13-25)9-10-21(19)24)29-20-7-5-11-30(16-20)22-8-4-3-6-18(22)14-26/h3-4,6,8-10,12,20H,2,5,7,11,15-16H2,1H3,(H2,27,28,29)
InChIKeyQYOJPYQEIIPSKG-UHFFFAOYSA-N
XLogP3.29
TPSA87.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide
CID 111996080
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]guanidine;hydroiodide
CID 111997004
2-[(5-cyano-2-fluorophenyl)methyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111992523
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 111996581
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111996580
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111521777
methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111993763
2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine
CID 111758832
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111996336
1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109405933
1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111995073

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine (CID 111996305) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine is CCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCCN(c2ccccc2C#N)C1.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine?
The InChIKey is QYOJPYQEIIPSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6/c1-2-27-23(28-15-19-12-17(13-25)9-10-21(19)24)29-20-7-5-11-30(16-20)22-8-4-3-6-18(22)14-26/h3-4,6,8-10,12,20H,2,5,7,11,15-16H2,1H3,(H2,27,28,29).
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine?
2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine has a molecular weight of 404.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine is sourced from PubChem (CID 111996305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).