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

C19H24FN3O — CID 111546207

IUPAC1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)NCc1ccccc1
InChIInChI=1S/C19H24FN3O/c1-3-21-19(22-12-15-7-5-4-6-8-15)23-13-16-9-10-18(20)17(11-16)14-24-2/h4-11H,3,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyPFUJBIRTYZGFSZ-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.23
Rot. Bonds7

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

1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine (PubChem CID 111546207) has the molecular formula C19H24FN3O and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
PubChem CID111546207
Molecular FormulaC19H24FN3O
Molecular Weight329.42 g/mol
Exact Mass329.19
IUPAC Name1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)NCc1ccccc1
InChIInChI=1S/C19H24FN3O/c1-3-21-19(22-12-15-7-5-4-6-8-15)23-13-16-9-10-18(20)17(11-16)14-24-2/h4-11H,3,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyPFUJBIRTYZGFSZ-UHFFFAOYSA-N
XLogP3.23
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.23
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-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111547151
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111176640
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-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
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111828320
1-(3-butoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111783070
1-[(4-chlorophenyl)methyl]-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-ethylguanidine
CID 111827503

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine (CID 111546207) is 1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(F)c(COC)c1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
The InChIKey is PFUJBIRTYZGFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O/c1-3-21-19(22-12-15-7-5-4-6-8-15)23-13-16-9-10-18(20)17(11-16)14-24-2/h4-11H,3,12-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine has a molecular weight of 329.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111546207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).