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

C17H21FIN3O — CID 111058063

IUPAC1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CC(O)c2ccc(F)cc2)cc1.I
InChIInChI=1S/C17H20FN3O.HI/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);1H
InChIKeySRQJPTZMXYTQHC-UHFFFAOYSA-N
MW429.28 g/mol
LogP3.47
Rot. Bonds5

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

1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (PubChem CID 111058063) has the molecular formula C17H21FIN3O and a molecular weight of 429.28 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
PubChem CID111058063
Molecular FormulaC17H21FIN3O
Molecular Weight429.28 g/mol
Exact Mass429.07
IUPAC Name1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CC(O)c2ccc(F)cc2)cc1.I
InChIInChI=1S/C17H20FN3O.HI/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);1H
InChIKeySRQJPTZMXYTQHC-UHFFFAOYSA-N
XLogP3.47
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 53.47
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-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111058064
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-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111091128
2-[2-(3,5-difluorophenyl)ethyl]-1-(4-ethylphenyl)guanidine
CID 111090301
1-(4-ethylphenyl)-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111799951
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111067384
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-(4-ethylphenyl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111802723
2-[[amino-(4-ethylanilino)methylidene]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119117591

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide (CID 111058063) is 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide is CCc1ccc(N/C(N)=N/CC(O)c2ccc(F)cc2)cc1.I.
What is the InChIKey of 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
The InChIKey is SRQJPTZMXYTQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O.HI/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);1H.
What are the key properties of 1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide?
1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide has a molecular weight of 429.28 g/mol, XLogP of 3.47, 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;hydroiodide is sourced from PubChem (CID 111058063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).