2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide

C22H34FIN4O — CID 109395263

IUPAC2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)NC1CCCN(c2ccc(F)cc2C)C1.I
InChIInChI=1S/C22H33FN4O.HI/c1-3-24-22(25-11-8-18-9-13-28-14-10-18)26-20-5-4-12-27(16-20)21-7-6-19(23)15-17(21)2;/h6-7,9,15,20H,3-5,8,10-14,16H2,1-2H3,(H2,24,25,26);1H
InChIKeyYTHCDCHJTZUWKF-UHFFFAOYSA-N
MW516.44 g/mol
LogP4.01
Rot. Bonds6

About 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide

2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide (PubChem CID 109395263) has the molecular formula C22H34FIN4O and a molecular weight of 516.44 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide
PubChem CID109395263
Molecular FormulaC22H34FIN4O
Molecular Weight516.44 g/mol
Exact Mass516.18
IUPAC Name2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1=CCOCC1)NC1CCCN(c2ccc(F)cc2C)C1.I
InChIInChI=1S/C22H33FN4O.HI/c1-3-24-22(25-11-8-18-9-13-28-14-10-18)26-20-5-4-12-27(16-20)21-7-6-19(23)15-17(21)2;/h6-7,9,15,20H,3-5,8,10-14,16H2,1-2H3,(H2,24,25,26);1H
InChIKeyYTHCDCHJTZUWKF-UHFFFAOYSA-N
XLogP4.01
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 54.01
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111996014
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-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 109395475
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(3-fluorophenyl)piperidin-4-yl]guanidine
CID 109394964
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-(3-methylcyclohexyl)guanidine;hydroiodide
CID 109394247
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393937
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111993944
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
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438464
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 109392891
1-[1-(2-chlorophenyl)piperidin-3-yl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109395222

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 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) is 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CCC1=CCOCC1)NC1CCCN(c2ccc(F)cc2C)C1.I.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide?
The InChIKey is YTHCDCHJTZUWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O.HI/c1-3-24-22(25-11-8-18-9-13-28-14-10-18)26-20-5-4-12-27(16-20)21-7-6-19(23)15-17(21)2;/h6-7,9,15,20H,3-5,8,10-14,16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide?
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide has a molecular weight of 516.44 g/mol, XLogP of 4.01, 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-(4-fluoro-2-methylphenyl)piperidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 109395263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).