2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide

C19H33FIN3O — CID 111716411

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCc1ccccc1F.I
InChIInChI=1S/C19H32FN3O.HI/c1-4-19(5-2,12-14-24)15-23-18(21-6-3)22-13-11-16-9-7-8-10-17(16)20;/h7-10,24H,4-6,11-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyRILQMBRLUARPPI-UHFFFAOYSA-N
MW465.40 g/mol
LogP3.73
Rot. Bonds10

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111716411) has the molecular formula C19H33FIN3O and a molecular weight of 465.40 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111716411
Molecular FormulaC19H33FIN3O
Molecular Weight465.40 g/mol
Exact Mass465.17
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCc1ccccc1F.I
InChIInChI=1S/C19H32FN3O.HI/c1-4-19(5-2,12-14-24)15-23-18(21-6-3)22-13-11-16-9-7-8-10-17(16)20;/h7-10,24H,4-6,11-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyRILQMBRLUARPPI-UHFFFAOYSA-N
XLogP3.73
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111716535
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111716507
2-(2,2-diethyl-4-hydroxybutyl)-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111715845
1-(3-anilinopropyl)-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716686
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111967659
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
1-[2-(benzenesulfonyl)ethyl]-2-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide
CID 111716785
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111716540
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111362408
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-phenylethoxy)propyl]guanidine
CID 111716504
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111789846

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111716411) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCCc1ccccc1F.I.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is RILQMBRLUARPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN3O.HI/c1-4-19(5-2,12-14-24)15-23-18(21-6-3)22-13-11-16-9-7-8-10-17(16)20;/h7-10,24H,4-6,11-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 465.40 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111716411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).