2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine

C22H30FN3O3 — CID 111846767

IUPAC2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCc1ccc(C)c(F)c1
InChIInChI=1S/C22H30FN3O3/c1-6-24-22(25-13-16-9-8-15(3)18(23)10-16)26-14-17-11-19(27-4)21(29-7-2)20(12-17)28-5/h8-12H,6-7,13-14H2,1-5H3,(H2,24,25,26)
InChIKeyITJURKPOFBYPKB-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.81
Rot. Bonds9

About 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine

2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine (PubChem CID 111846767) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine
PubChem CID111846767
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCc1ccc(C)c(F)c1
InChIInChI=1S/C22H30FN3O3/c1-6-24-22(25-13-16-9-8-15(3)18(23)10-16)26-14-17-11-19(27-4)21(29-7-2)20(12-17)28-5/h8-12H,6-7,13-14H2,1-5H3,(H2,24,25,26)
InChIKeyITJURKPOFBYPKB-UHFFFAOYSA-N
XLogP3.81
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)methyl]-2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111132478
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377752
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897524
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111845031
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111793545
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853264
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522544
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925925
1-ethyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376461
1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111845573

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine?
The IUPAC name of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine (CID 111846767) is 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine?
The canonical SMILES for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OCC)c(OC)c1)NCc1ccc(C)c(F)c1.
What is the InChIKey of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine?
The InChIKey is ITJURKPOFBYPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-6-24-22(25-13-16-9-8-15(3)18(23)10-16)26-14-17-11-19(27-4)21(29-7-2)20(12-17)28-5/h8-12H,6-7,13-14H2,1-5H3,(H2,24,25,26).
What are the key properties of 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine?
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine has a molecular weight of 403.50 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111846767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).