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

C18H23FIN3O2 — CID 111025556

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCc2ccc(F)cc2)cc1OC.I
InChIInChI=1S/C18H22FN3O2.HI/c1-23-16-8-5-14(11-17(16)24-2)12-22-18(20)21-10-9-13-3-6-15(19)7-4-13;/h3-8,11H,9-10,12H2,1-2H3,(H3,20,21,22);1H
InChIKeyHTUABZXSXGLLTD-UHFFFAOYSA-N
MW459.30 g/mol
LogP3.11
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111025556) has the molecular formula C18H23FIN3O2 and a molecular weight of 459.30 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111025556
Molecular FormulaC18H23FIN3O2
Molecular Weight459.30 g/mol
Exact Mass459.08
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCCc2ccc(F)cc2)cc1OC.I
InChIInChI=1S/C18H22FN3O2.HI/c1-23-16-8-5-14(11-17(16)24-2)12-22-18(20)21-10-9-13-3-6-15(19)7-4-13;/h3-8,11H,9-10,12H2,1-2H3,(H3,20,21,22);1H
InChIKeyHTUABZXSXGLLTD-UHFFFAOYSA-N
XLogP3.11
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 53.11
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

1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111088266
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806327
1-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111801026
2-[[4-(diethylamino)-3-fluorophenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111804313
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111030379
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]guanidine
CID 111056543
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide
CID 111091585

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111025556) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCCc2ccc(F)cc2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is HTUABZXSXGLLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2.HI/c1-23-16-8-5-14(11-17(16)24-2)12-22-18(20)21-10-9-13-3-6-15(19)7-4-13;/h3-8,11H,9-10,12H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 459.30 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111025556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).