1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide

C17H21FIN3O — CID 111058117

IUPAC1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC(O)c2ccccc2F)c1.I
InChIInChI=1S/C17H20FN3O.HI/c1-11-7-12(2)9-13(8-11)21-17(19)20-10-16(22)14-5-3-4-6-15(14)18;/h3-9,16,22H,10H2,1-2H3,(H3,19,20,21);1H
InChIKeyKBVYGLCHVSQPJF-UHFFFAOYSA-N
MW429.28 g/mol
LogP3.52
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (PubChem CID 111058117) has the molecular formula C17H21FIN3O and a molecular weight of 429.28 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
PubChem CID111058117
Molecular FormulaC17H21FIN3O
Molecular Weight429.28 g/mol
Exact Mass429.07
IUPAC Name1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC(O)c2ccccc2F)c1.I
InChIInChI=1S/C17H20FN3O.HI/c1-11-7-12(2)9-13(8-11)21-17(19)20-10-16(22)14-5-3-4-6-15(14)18;/h3-9,16,22H,10H2,1-2H3,(H3,19,20,21);1H
InChIKeyKBVYGLCHVSQPJF-UHFFFAOYSA-N
XLogP3.52
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 53.52
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-fluorophenyl)-2-hydroxyethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111058141
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111058156
1-(3,5-dimethylphenyl)-2-[2-(2-methoxyphenyl)propyl]guanidine
CID 111097631
1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111820505
2-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-octylguanidine
CID 111058120
2-[2-(dimethylamino)-3-phenylpropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111029235
2-[2-[benzyl(methyl)amino]propyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111810325
1-(3,5-dimethylphenyl)-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111823558
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111056258
1-(3,5-dimethylphenyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 75424535
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-phenylguanidine
CID 111456543
2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111022755

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (CID 111058117) is 1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CC(O)c2ccccc2F)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The InChIKey is KBVYGLCHVSQPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O.HI/c1-11-7-12(2)9-13(8-11)21-17(19)20-10-16(22)14-5-3-4-6-15(14)18;/h3-9,16,22H,10H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide has a molecular weight of 429.28 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111058117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).