1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine

C17H26FN3O2 — CID 111497295

IUPAC1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C17H26FN3O2/c1-3-19-17(21-12-16-5-4-10-22-16)20-11-13(2)23-15-8-6-14(18)7-9-15/h6-9,13,16H,3-5,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyWLMXZEWUBFKXSA-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.33
Rot. Bonds7

About 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine

1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111497295) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111497295
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Name1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)NCC1CCCO1
InChIInChI=1S/C17H26FN3O2/c1-3-19-17(21-12-16-5-4-10-22-16)20-11-13(2)23-15-8-6-14(18)7-9-15/h6-9,13,16H,3-5,10-12H2,1-2H3,(H2,19,20,21)
InChIKeyWLMXZEWUBFKXSA-UHFFFAOYSA-N
XLogP2.33
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.33
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'}

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Related Compounds

2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111510678
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111677844
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-propylguanidine
CID 111497477
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111678497
2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111138849
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(4-fluorophenoxy)propyl]guanidine
CID 111677812
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111680557
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111677829
N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449452
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136643
1-ethyl-2-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137954
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(oxolan-2-ylmethyl)guanidine
CID 109410345

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine (CID 111497295) is 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC(C)Oc1ccc(F)cc1)NCC1CCCO1.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is WLMXZEWUBFKXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-3-19-17(21-12-16-5-4-10-22-16)20-11-13(2)23-15-8-6-14(18)7-9-15/h6-9,13,16H,3-5,10-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine?
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 323.41 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111497295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).