1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine

C17H20FN3O — CID 111058064

IUPAC1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCCc1ccc(N/C(N)=N/CC(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H20FN3O/c1-2-12-3-9-15(10-4-12)21-17(19)20-11-16(22)13-5-7-14(18)8-6-13/h3-10,16,22H,2,11H2,1H3,(H3,19,20,21)
InChIKeyQDMGLTMIJGGEEH-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.85
Rot. Bonds5

About 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine

1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine (PubChem CID 111058064) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
PubChem CID111058064
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCCc1ccc(N/C(N)=N/CC(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H20FN3O/c1-2-12-3-9-15(10-4-12)21-17(19)20-11-16(22)13-5-7-14(18)8-6-13/h3-10,16,22H,2,11H2,1H3,(H3,19,20,21)
InChIKeyQDMGLTMIJGGEEH-UHFFFAOYSA-N
XLogP2.85
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.85
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'}

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Related Compounds

1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058063
1-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058051
1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine
CID 111811890
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-(4-ethylphenyl)guanidine
CID 111801150
2-[2-(3,5-difluorophenyl)ethyl]-1-(4-ethylphenyl)guanidine
CID 111090301
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111091128
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111067384
1-(4-ethylphenyl)-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111799951
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111056519
1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111058072
2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111067508
2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine
CID 111076957

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
The IUPAC name of 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine (CID 111058064) is 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
The canonical SMILES for 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine is CCc1ccc(N/C(N)=N/CC(O)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
The InChIKey is QDMGLTMIJGGEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-2-12-3-9-15(10-4-12)21-17(19)20-11-16(22)13-5-7-14(18)8-6-13/h3-10,16,22H,2,11H2,1H3,(H3,19,20,21).
What are the key properties of 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine has a molecular weight of 301.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine is sourced from PubChem (CID 111058064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).