1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide

C15H25FIN3O2 — CID 111999372

IUPAC1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)NCCOCC.I
InChIInChI=1S/C15H24FN3O2.HI/c1-3-17-15(18-9-10-21-4-2)19-11-14(20)12-5-7-13(16)8-6-12;/h5-8,14,20H,3-4,9-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyORRKXKZGNKBYKA-UHFFFAOYSA-N
MW425.29 g/mol
LogP2.07
Rot. Bonds8

About 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide

1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (PubChem CID 111999372) has the molecular formula C15H25FIN3O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
PubChem CID111999372
Molecular FormulaC15H25FIN3O2
Molecular Weight425.29 g/mol
Exact Mass425.10
IUPAC Name1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)NCCOCC.I
InChIInChI=1S/C15H24FN3O2.HI/c1-3-17-15(18-9-10-21-4-2)19-11-14(20)12-5-7-13(16)8-6-12;/h5-8,14,20H,3-4,9-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyORRKXKZGNKBYKA-UHFFFAOYSA-N
XLogP2.07
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 52.07
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-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111714085
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410384
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136014
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 109495533
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111986896
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111395656
1-(4-ethoxybutyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine
CID 111714048
1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109494279
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111997653
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416067
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
CID 109495174
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111999455

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (CID 111999372) is 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(F)cc1)NCCOCC.I.
What is the InChIKey of 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The InChIKey is ORRKXKZGNKBYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O2.HI/c1-3-17-15(18-9-10-21-4-2)19-11-14(20)12-5-7-13(16)8-6-12;/h5-8,14,20H,3-4,9-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide has a molecular weight of 425.29 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111999372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).