1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

C17H20FN3O — CID 111181261

IUPAC1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC)cc1)NCc1ccccc1F
InChIInChI=1S/C17H20FN3O/c1-19-17(21-12-14-5-3-4-6-16(14)18)20-11-13-7-9-15(22-2)10-8-13/h3-10H,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyDUQJXZRRAWVBFF-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.70
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine

1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111181261) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111181261
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(OC)cc1)NCc1ccccc1F
InChIInChI=1S/C17H20FN3O/c1-19-17(21-12-14-5-3-4-6-16(14)18)20-11-13-7-9-15(22-2)10-8-13/h3-10H,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyDUQJXZRRAWVBFF-UHFFFAOYSA-N
XLogP2.70
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.70
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

2-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111265662
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111264771
1-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111789171
1-[(2-ethoxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181265
1-[(2-fluorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111265236
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111795009
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[2-(2-fluorophenyl)ethyl]-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111362535
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111793112
1-[[2-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111500660
1-[(4-bromo-3-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111264477
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111181857

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine (CID 111181261) is 1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(OC)cc1)NCc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is DUQJXZRRAWVBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-19-17(21-12-14-5-3-4-6-16(14)18)20-11-13-7-9-15(22-2)10-8-13/h3-10H,11-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine?
1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 301.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111181261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).