1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine

C21H29FN4O — CID 111845263

IUPAC1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCc1ccccc1OCCN(C)C
InChIInChI=1S/C21H29FN4O/c1-16-9-10-17(13-19(16)22)14-24-21(23-2)25-15-18-7-5-6-8-20(18)27-12-11-26(3)4/h5-10,13H,11-12,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyINPKXUUMXWLMRI-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.94
Rot. Bonds8

About 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine

1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111845263) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
PubChem CID111845263
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCc1ccccc1OCCN(C)C
InChIInChI=1S/C21H29FN4O/c1-16-9-10-17(13-19(16)22)14-24-21(23-2)25-15-18-7-5-6-8-20(18)27-12-11-26(3)4/h5-10,13H,11-12,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyINPKXUUMXWLMRI-UHFFFAOYSA-N
XLogP2.94
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.94
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-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216563
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229086
1-[(3,4-dimethoxyphenyl)methyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111200783
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111395713
1-[2-(4-chlorophenyl)ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111196311
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889431
4-[[[N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873271
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276660
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295343
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939087
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339829
1-[2-(3-chlorophenyl)ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 111358130

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine (CID 111845263) is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(C)c(F)c1)NCc1ccccc1OCCN(C)C.
What is the InChIKey of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is INPKXUUMXWLMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O/c1-16-9-10-17(13-19(16)22)14-24-21(23-2)25-15-18-7-5-6-8-20(18)27-12-11-26(3)4/h5-10,13H,11-12,14-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine?
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 372.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111845263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).