1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine

C20H23F4N3O2 — CID 111889995

IUPAC1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
SMILESCCOc1ccc(CN/C(=N\C)NCc2ccc(F)cc2C(F)(F)F)cc1OC
InChIInChI=1S/C20H23F4N3O2/c1-4-29-17-8-5-13(9-18(17)28-3)11-26-19(25-2)27-12-14-6-7-15(21)10-16(14)20(22,23)24/h5-10H,4,11-12H2,1-3H3,(H2,25,26,27)
InChIKeyJSQISSLWOBKATL-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.12
Rot. Bonds7

About 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine

1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111889995) has the molecular formula C20H23F4N3O2 and a molecular weight of 413.42 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
PubChem CID111889995
Molecular FormulaC20H23F4N3O2
Molecular Weight413.42 g/mol
Exact Mass413.17
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
SMILESCCOc1ccc(CN/C(=N\C)NCc2ccc(F)cc2C(F)(F)F)cc1OC
InChIInChI=1S/C20H23F4N3O2/c1-4-29-17-8-5-13(9-18(17)28-3)11-26-19(25-2)27-12-14-6-7-15(21)10-16(14)20(22,23)24/h5-10H,4,11-12H2,1-3H3,(H2,25,26,27)
InChIKeyJSQISSLWOBKATL-UHFFFAOYSA-N
XLogP4.12
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.12
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-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368146
1-[(2,5-difluorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 111903259
1-[(2,5-difluorophenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111903258
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881593
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474065
1-[(2,4-dimethylphenyl)methyl]-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111938413
1-[(4-fluorophenyl)methyl]-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 111232993
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119149529
1-(2-ethoxyethyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889647
1-butyl-3-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methylguanidine
CID 111152158
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111888769
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972610

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine (CID 111889995) is 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine is CCOc1ccc(CN/C(=N\C)NCc2ccc(F)cc2C(F)(F)F)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is JSQISSLWOBKATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N3O2/c1-4-29-17-8-5-13(9-18(17)28-3)11-26-19(25-2)27-12-14-6-7-15(21)10-16(14)20(22,23)24/h5-10H,4,11-12H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine?
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 413.42 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111889995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).