1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine

C19H23BrFN3O2 — CID 111215047

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1cc(F)ccc1Br
InChIInChI=1S/C19H23BrFN3O2/c1-22-19(24-12-14-11-15(21)5-6-16(14)20)23-9-8-13-4-7-17(25-2)18(10-13)26-3/h4-7,10-11H,8-9,12H2,1-3H3,(H2,22,23,24)
InChIKeyZJBHRUQHGPKHEI-UHFFFAOYSA-N
MW424.31 g/mol
LogP3.51
Rot. Bonds7

About 1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine

1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111215047) has the molecular formula C19H23BrFN3O2 and a molecular weight of 424.31 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111215047
Molecular FormulaC19H23BrFN3O2
Molecular Weight424.31 g/mol
Exact Mass423.10
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1cc(F)ccc1Br
InChIInChI=1S/C19H23BrFN3O2/c1-22-19(24-12-14-11-15(21)5-6-16(14)20)23-9-8-13-4-7-17(25-2)18(10-13)26-3/h4-7,10-11H,8-9,12H2,1-3H3,(H2,22,23,24)
InChIKeyZJBHRUQHGPKHEI-UHFFFAOYSA-N
XLogP3.51
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.31
LogP ≤ 53.51
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'}

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Related Compounds

1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111578027
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111213214
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111228743
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635275
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine
CID 111836217
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111213979
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111213210
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111788113
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111793801
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
CID 111567443
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218161
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111499368

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine (CID 111215047) is 1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1cc(F)ccc1Br.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is ZJBHRUQHGPKHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrFN3O2/c1-22-19(24-12-14-11-15(21)5-6-16(14)20)23-9-8-13-4-7-17(25-2)18(10-13)26-3/h4-7,10-11H,8-9,12H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 424.31 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111215047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).