1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

C17H24FIN4O2 — CID 109475940

IUPAC1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccon1)NCC(CC)Oc1cccc(F)c1.I
InChIInChI=1S/C17H23FN4O2.HI/c1-3-15(24-16-7-5-6-13(18)10-16)12-21-17(19-4-2)20-11-14-8-9-23-22-14;/h5-10,15H,3-4,11-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyVEHMVWIUCFEEQG-UHFFFAOYSA-N
MW462.31 g/mol
LogP3.34
Rot. Bonds8

About 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109475940) has the molecular formula C17H24FIN4O2 and a molecular weight of 462.31 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
PubChem CID109475940
Molecular FormulaC17H24FIN4O2
Molecular Weight462.31 g/mol
Exact Mass462.09
IUPAC Name1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccon1)NCC(CC)Oc1cccc(F)c1.I
InChIInChI=1S/C17H23FN4O2.HI/c1-3-15(24-16-7-5-6-13(18)10-16)12-21-17(19-4-2)20-11-14-8-9-23-22-14;/h5-10,15H,3-4,11-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyVEHMVWIUCFEEQG-UHFFFAOYSA-N
XLogP3.34
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 53.34
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-difluoroethyl)-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 109475644
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-1-ethyl-3-[2-(3-fluorophenoxy)butyl]guanidine;hydroiodide
CID 109476240
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]guanidine
CID 109476309
N-ethyl-3-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-2,2-dimethylpropanamide
CID 109476115
N-tert-butyl-2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]acetamide
CID 109475233
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111681714
2-[[ethylamino-[2-(3-fluorophenoxy)butylamino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109475634
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475180
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109475597
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine
CID 109475501

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide (CID 109475940) is 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccon1)NCC(CC)Oc1cccc(F)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is VEHMVWIUCFEEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2.HI/c1-3-15(24-16-7-5-6-13(18)10-16)12-21-17(19-4-2)20-11-14-8-9-23-22-14;/h5-10,15H,3-4,11-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 462.31 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109475940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).