1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine

C20H26FN3O — CID 111361181

IUPAC1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCOCc1ccc(CN/C(=N/C)NCCc2ccccc2F)cc1
InChIInChI=1S/C20H26FN3O/c1-3-25-15-17-10-8-16(9-11-17)14-24-20(22-2)23-13-12-18-6-4-5-7-19(18)21/h4-11H,3,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyKLKRNVNRUHIMHJ-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.27
Rot. Bonds8

About 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine

1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111361181) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111361181
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC Name1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCOCc1ccc(CN/C(=N/C)NCCc2ccccc2F)cc1
InChIInChI=1S/C20H26FN3O/c1-3-25-15-17-10-8-16(9-11-17)14-24-20(22-2)23-13-12-18-6-4-5-7-19(18)21/h4-11H,3,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyKLKRNVNRUHIMHJ-UHFFFAOYSA-N
XLogP3.27
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.27
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-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230626
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111965030
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111785932
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111361845
1-[(4-cyanophenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361790
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361549
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361819
1-[(2,5-difluorophenyl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111903242
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111202085
1-[(2-chlorophenyl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111174962
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357537

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine (CID 111361181) is 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine is CCOCc1ccc(CN/C(=N/C)NCCc2ccccc2F)cc1.
What is the InChIKey of 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is KLKRNVNRUHIMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-3-25-15-17-10-8-16(9-11-17)14-24-20(22-2)23-13-12-18-6-4-5-7-19(18)21/h4-11H,3,12-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 343.45 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111361181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).