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

C19H25FIN3O3 — CID 111793801

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1ccc(O)c(F)c1.I
InChIInChI=1S/C19H24FN3O3.HI/c1-21-19(23-12-14-4-6-16(24)15(20)10-14)22-9-8-13-5-7-17(25-2)18(11-13)26-3;/h4-7,10-11,24H,8-9,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyMGHQOSPJTCXESB-UHFFFAOYSA-N
MW489.33 g/mol
LogP3.07
Rot. Bonds7

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111793801) has the molecular formula C19H25FIN3O3 and a molecular weight of 489.33 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111793801
Molecular FormulaC19H25FIN3O3
Molecular Weight489.33 g/mol
Exact Mass489.09
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1ccc(O)c(F)c1.I
InChIInChI=1S/C19H24FN3O3.HI/c1-21-19(23-12-14-4-6-16(24)15(20)10-14)22-9-8-13-5-7-17(25-2)18(11-13)26-3;/h4-7,10-11,24H,8-9,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyMGHQOSPJTCXESB-UHFFFAOYSA-N
XLogP3.07
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111213979
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797199
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111202085
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111854125
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111213214
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361819
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111562525
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111213322
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-ethoxy-3-methylphenyl)methyl]-2-methylguanidine
CID 111836223
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111793801) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1ccc(O)c(F)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is MGHQOSPJTCXESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3.HI/c1-21-19(23-12-14-4-6-16(24)15(20)10-14)22-9-8-13-5-7-17(25-2)18(11-13)26-3;/h4-7,10-11,24H,8-9,12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 489.33 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111793801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).