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

C20H30FN3O2 — CID 109395900

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1ccccc1F)NCCC1=CCOCC1
InChIInChI=1S/C20H30FN3O2/c1-3-17(26-19-8-6-5-7-18(19)21)15-24-20(22-4-2)23-12-9-16-10-13-25-14-11-16/h5-8,10,17H,3-4,9,11-15H2,1-2H3,(H2,22,23,24)
InChIKeyTWIYXSHCZJDCJZ-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.28
Rot. Bonds9

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

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine (PubChem CID 109395900) has the molecular formula C20H30FN3O2 and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine
PubChem CID109395900
Molecular FormulaC20H30FN3O2
Molecular Weight363.48 g/mol
Exact Mass363.23
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1ccccc1F)NCCC1=CCOCC1
InChIInChI=1S/C20H30FN3O2/c1-3-17(26-19-8-6-5-7-18(19)21)15-24-20(22-4-2)23-12-9-16-10-13-25-14-11-16/h5-8,10,17H,3-4,9,11-15H2,1-2H3,(H2,22,23,24)
InChIKeyTWIYXSHCZJDCJZ-UHFFFAOYSA-N
XLogP3.28
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.28
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-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenoxy)butyl]guanidine
CID 109475687
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
CID 109392523
1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 111968011
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109396072
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 109393638
1-ethyl-2-[2-(2-fluorophenoxy)butyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111968401
2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109396455
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 109393709
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 109391253
1-ethyl-3-[2-(2-fluorophenoxy)butyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111968292
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109392454
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 109392891

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine (CID 109395900) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine is CCN/C(=N\CC(CC)Oc1ccccc1F)NCCC1=CCOCC1.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine?
The InChIKey is TWIYXSHCZJDCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O2/c1-3-17(26-19-8-6-5-7-18(19)21)15-24-20(22-4-2)23-12-9-16-10-13-25-14-11-16/h5-8,10,17H,3-4,9,11-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine has a molecular weight of 363.48 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)butyl]guanidine is sourced from PubChem (CID 109395900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).