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

C20H27FIN3O2S — CID 111200599

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCSCc1ccccc1F)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C20H26FN3O2S.HI/c1-22-20(23-10-11-27-14-16-6-4-5-7-17(16)21)24-13-15-8-9-18(25-2)19(12-15)26-3;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyLXJHRXPRCMLOCE-UHFFFAOYSA-N
MW519.42 g/mol
LogP4.06
Rot. Bonds9

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

1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111200599) has the molecular formula C20H27FIN3O2S and a molecular weight of 519.42 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111200599
Molecular FormulaC20H27FIN3O2S
Molecular Weight519.42 g/mol
Exact Mass519.09
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCSCc1ccccc1F)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C20H26FN3O2S.HI/c1-22-20(23-10-11-27-14-16-6-4-5-7-17(16)21)24-13-15-8-9-18(25-2)19(12-15)26-3;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyLXJHRXPRCMLOCE-UHFFFAOYSA-N
XLogP4.06
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111202085
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361819
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361549
1-[(3-bromo-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111363148
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
CID 111567549
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111361676
1-[(2-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111175564
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201873
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111793801
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111200783
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111200735
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635275

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide (CID 111200599) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCSCc1ccccc1F)NCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is LXJHRXPRCMLOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2S.HI/c1-22-20(23-10-11-27-14-16-6-4-5-7-17(16)21)24-13-15-8-9-18(25-2)19(12-15)26-3;/h4-9,12H,10-11,13-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 519.42 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111200599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).