1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine

C21H29FN4O — CID 111395713

IUPAC1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccccc1OCCN(C)C
InChIInChI=1S/C21H29FN4O/c1-23-21(24-12-11-17-7-6-9-19(22)15-17)25-16-18-8-4-5-10-20(18)27-14-13-26(2)3/h4-10,15H,11-14,16H2,1-3H3,(H2,23,24,25)
InChIKeyYKRVNPHOTXPKFN-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.67
Rot. Bonds9

About 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine

1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111395713) 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-[2-(3-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111395713
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccccc1OCCN(C)C
InChIInChI=1S/C21H29FN4O/c1-23-21(24-12-11-17-7-6-9-19(22)15-17)25-16-18-8-4-5-10-20(18)27-14-13-26(2)3/h4-10,15H,11-14,16H2,1-3H3,(H2,23,24,25)
InChIKeyYKRVNPHOTXPKFN-UHFFFAOYSA-N
XLogP2.67
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.67
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-[2-(3-chlorophenyl)ethyl]-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine
CID 111358130
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229086
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295343
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-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111973376
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339829
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111845263
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889431
1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111174152
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 111395603
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111395602
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111396163

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine (CID 111395713) is 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1cccc(F)c1)NCc1ccccc1OCCN(C)C.
What is the InChIKey of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is YKRVNPHOTXPKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O/c1-23-21(24-12-11-17-7-6-9-19(22)15-17)25-16-18-8-4-5-10-20(18)27-14-13-26(2)3/h4-10,15H,11-14,16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine?
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 372.49 g/mol, XLogP of 2.67, 9 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-[2-(3-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111395713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).