2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine

C21H31FN4O — CID 109394964

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\CCC1=CCOCC1)NC1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C21H31FN4O/c1-2-23-21(24-11-6-17-9-14-27-15-10-17)25-19-7-12-26(13-8-19)20-5-3-4-18(22)16-20/h3-5,9,16,19H,2,6-8,10-15H2,1H3,(H2,23,24,25)
InChIKeyRWGPBNFSWQRBRI-UHFFFAOYSA-N
MW374.50 g/mol
LogP3.09
Rot. Bonds6

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine (PubChem CID 109394964) has the molecular formula C21H31FN4O and a molecular weight of 374.50 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine
PubChem CID109394964
Molecular FormulaC21H31FN4O
Molecular Weight374.50 g/mol
Exact Mass374.25
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\CCC1=CCOCC1)NC1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C21H31FN4O/c1-2-23-21(24-11-6-17-9-14-27-15-10-17)25-19-7-12-26(13-8-19)20-5-3-4-18(22)16-20/h3-5,9,16,19H,2,6-8,10-15H2,1H3,(H2,23,24,25)
InChIKeyRWGPBNFSWQRBRI-UHFFFAOYSA-N
XLogP3.09
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.09
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111992616
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 109395475
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109394977
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide
CID 109395263
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 109392891
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109395298
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393937
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 109394944
1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111992578
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-methylcyclohexyl)guanidine;hydroiodide
CID 109394247
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine;hydroiodide
CID 109395751
1-cyclopropyl-3-ethyl-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 110989245

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine (CID 109394964) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine is CCN/C(=N\CCC1=CCOCC1)NC1CCN(c2cccc(F)c2)CC1.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine?
The InChIKey is RWGPBNFSWQRBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O/c1-2-23-21(24-11-6-17-9-14-27-15-10-17)25-19-7-12-26(13-8-19)20-5-3-4-18(22)16-20/h3-5,9,16,19H,2,6-8,10-15H2,1H3,(H2,23,24,25).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine?
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine has a molecular weight of 374.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 109394964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).