1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

C18H31FIN3O2 — CID 111712670

IUPAC1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCOc1cccc(F)c1.I
InChIInChI=1S/C18H30FN3O2.HI/c1-3-6-15(9-11-23)14-22-18(20-4-2)21-10-12-24-17-8-5-7-16(19)13-17;/h5,7-8,13,15,23H,3-4,6,9-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyHSEQVWBBDUJSHP-UHFFFAOYSA-N
MW467.37 g/mol
LogP3.18
Rot. Bonds11

About 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (PubChem CID 111712670) has the molecular formula C18H31FIN3O2 and a molecular weight of 467.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
PubChem CID111712670
Molecular FormulaC18H31FIN3O2
Molecular Weight467.37 g/mol
Exact Mass467.14
IUPAC Name1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCOc1cccc(F)c1.I
InChIInChI=1S/C18H30FN3O2.HI/c1-3-6-15(9-11-23)14-22-18(20-4-2)21-10-12-24-17-8-5-7-16(19)13-17;/h5,7-8,13,15,23H,3-4,6,9-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeyHSEQVWBBDUJSHP-UHFFFAOYSA-N
XLogP3.18
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 111180331
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111712441
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
1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 110926794
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111712719
2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 110952618
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111712778
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111702025
N-[3-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111395809
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954458
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522782

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (CID 111712670) is 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCOc1cccc(F)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The InChIKey is HSEQVWBBDUJSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O2.HI/c1-3-6-15(9-11-23)14-22-18(20-4-2)21-10-12-24-17-8-5-7-16(19)13-17;/h5,7-8,13,15,23H,3-4,6,9-12,14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide has a molecular weight of 467.37 g/mol, XLogP of 3.18, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111712670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).