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

C18H31FIN3O — CID 111716061

IUPAC1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC(CC)(CC)CCO.I
InChIInChI=1S/C18H30FN3O.HI/c1-4-18(5-2,11-12-23)14-22-17(20-6-3)21-13-15-7-9-16(19)10-8-15;/h7-10,23H,4-6,11-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyZEMIHYMEOMDMHQ-UHFFFAOYSA-N
MW451.37 g/mol
LogP3.69
Rot. Bonds9

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

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111716061) has the molecular formula C18H31FIN3O and a molecular weight of 451.37 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111716061
Molecular FormulaC18H31FIN3O
Molecular Weight451.37 g/mol
Exact Mass451.15
IUPAC Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC(CC)(CC)CCO.I
InChIInChI=1S/C18H30FN3O.HI/c1-4-18(5-2,11-12-23)14-22-17(20-6-3)21-13-15-7-9-16(19)10-8-15;/h7-10,23H,4-6,11-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyZEMIHYMEOMDMHQ-UHFFFAOYSA-N
XLogP3.69
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.69
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

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111716588
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111716194
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111716313
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111716613
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111716614
2-[(3-bromo-5-fluorophenyl)methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine
CID 111716130
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111716574
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111716531
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111716270
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111716703
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111716615
1-(2,2-diethyl-4-hydroxybutyl)-2-[[3-(dimethylamino)phenyl]methyl]-3-ethylguanidine
CID 111716610

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (CID 111716061) is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCC(CC)(CC)CCO.I.
What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZEMIHYMEOMDMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O.HI/c1-4-18(5-2,11-12-23)14-22-17(20-6-3)21-13-15-7-9-16(19)10-8-15;/h7-10,23H,4-6,11-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 451.37 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111716061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).