1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine

C16H26FN3O — CID 111547151

IUPAC1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)NC(C)(C)C
InChIInChI=1S/C16H26FN3O/c1-6-18-15(20-16(2,3)4)19-10-12-7-8-14(17)13(9-12)11-21-5/h7-9H,6,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyFDRFFWLYUOKTIC-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.83
Rot. Bonds5

About 1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine

1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine (PubChem CID 111547151) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
PubChem CID111547151
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)NC(C)(C)C
InChIInChI=1S/C16H26FN3O/c1-6-18-15(20-16(2,3)4)19-10-12-7-8-14(17)13(9-12)11-21-5/h7-9H,6,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyFDRFFWLYUOKTIC-UHFFFAOYSA-N
XLogP2.83
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108952
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473260
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111782797
1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111546207
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781401
1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111782612
1-(3-butoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111783070
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111784977
1-tert-butyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110965859
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111779751
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 111826314
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784320

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine (CID 111547151) is 1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(F)c(COC)c1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
The InChIKey is FDRFFWLYUOKTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-6-18-15(20-16(2,3)4)19-10-12-7-8-14(17)13(9-12)11-21-5/h7-9H,6,10-11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine has a molecular weight of 295.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111547151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).