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

C20H27FIN3O2 — CID 111833274

IUPAC2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(F)c1)NCc1ccccc1OC.I
InChIInChI=1S/C20H26FN3O2.HI/c1-4-22-20(24-14-16-8-6-7-9-18(16)25-3)23-13-15-10-11-19(26-5-2)17(21)12-15;/h6-12H,4-5,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyQUGNAHKRVFSYPA-UHFFFAOYSA-N
MW487.36 g/mol
LogP4.11
Rot. Bonds8

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

2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111833274) has the molecular formula C20H27FIN3O2 and a molecular weight of 487.36 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111833274
Molecular FormulaC20H27FIN3O2
Molecular Weight487.36 g/mol
Exact Mass487.11
IUPAC Name2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCC)c(F)c1)NCc1ccccc1OC.I
InChIInChI=1S/C20H26FN3O2.HI/c1-4-22-20(24-14-16-8-6-7-9-18(16)25-3)23-13-15-10-11-19(26-5-2)17(21)12-15;/h6-12H,4-5,13-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyQUGNAHKRVFSYPA-UHFFFAOYSA-N
XLogP4.11
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 54.11
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-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine
CID 111215577
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216704
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111202141
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216258
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 111544365
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264784
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265614
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111216148
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 111266959
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983186
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111217800

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111833274) is 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCC)c(F)c1)NCc1ccccc1OC.I.
What is the InChIKey of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is QUGNAHKRVFSYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2.HI/c1-4-22-20(24-14-16-8-6-7-9-18(16)25-3)23-13-15-10-11-19(26-5-2)17(21)12-15;/h6-12H,4-5,13-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 487.36 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111833274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).