1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide

C14H21FIN3O — CID 136925495

IUPAC1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCOc1cccc(F)c1)NCC.I
InChIInChI=1S/C14H20FN3O.HI/c1-3-8-17-14(16-4-2)18-9-10-19-13-7-5-6-12(15)11-13;/h3,5-7,11H,1,4,8-10H2,2H3,(H2,16,17,18);1H
InChIKeyBHEPUGSJGGCQKL-UHFFFAOYSA-N
MW393.24 g/mol
LogP2.56
Rot. Bonds7

About 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136925495) has the molecular formula C14H21FIN3O and a molecular weight of 393.24 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID136925495
Molecular FormulaC14H21FIN3O
Molecular Weight393.24 g/mol
Exact Mass393.07
IUPAC Name1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCOc1cccc(F)c1)NCC.I
InChIInChI=1S/C14H20FN3O.HI/c1-3-8-17-14(16-4-2)18-9-10-19-13-7-5-6-12(15)11-13;/h3,5-7,11H,1,4,8-10H2,2H3,(H2,16,17,18);1H
InChIKeyBHEPUGSJGGCQKL-UHFFFAOYSA-N
XLogP2.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 110926794
1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925801
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136922401
1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136926015
2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925431
2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111151555
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111895756
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981310
1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017376
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 111180331
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-prop-2-enylguanidine
CID 111624782
2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 110952618

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide (CID 136925495) is 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCOc1cccc(F)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is BHEPUGSJGGCQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O.HI/c1-3-8-17-14(16-4-2)18-9-10-19-13-7-5-6-12(15)11-13;/h3,5-7,11H,1,4,8-10H2,2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 393.24 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136925495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).