2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

C18H24FIN4O — CID 111029305

IUPAC2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(c2cccc(F)c2)N(C)C)cc1.I
InChIInChI=1S/C18H23FN4O.HI/c1-23(2)17(13-5-4-6-14(19)11-13)12-21-18(20)22-15-7-9-16(24-3)10-8-15;/h4-11,17H,12H2,1-3H3,(H3,20,21,22);1H
InChIKeyJYPFWHLQNKCVGD-UHFFFAOYSA-N
MW458.32 g/mol
LogP3.48
Rot. Bonds6

About 2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide

2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111029305) has the molecular formula C18H24FIN4O and a molecular weight of 458.32 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111029305
Molecular FormulaC18H24FIN4O
Molecular Weight458.32 g/mol
Exact Mass458.10
IUPAC Name2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(c2cccc(F)c2)N(C)C)cc1.I
InChIInChI=1S/C18H23FN4O.HI/c1-23(2)17(13-5-4-6-14(19)11-13)12-21-18(20)22-15-7-9-16(24-3)10-8-15;/h4-11,17H,12H2,1-3H3,(H3,20,21,22);1H
InChIKeyJYPFWHLQNKCVGD-UHFFFAOYSA-N
XLogP3.48
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(dimethylamino)-2-phenylethyl]-1-(4-methoxyphenyl)guanidine
CID 111026174
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111027269
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111027305
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111029410
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine
CID 111028142
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-hydroxyguanidine
CID 55079682
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine
CID 111029334
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111056519
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-propylguanidine
CID 62364368
2-[2-(3-fluorophenoxy)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111820519
N-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111092007
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111027998

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111029305) is 2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC(c2cccc(F)c2)N(C)C)cc1.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is JYPFWHLQNKCVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O.HI/c1-23(2)17(13-5-4-6-14(19)11-13)12-21-18(20)22-15-7-9-16(24-3)10-8-15;/h4-11,17H,12H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 458.32 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111029305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).