2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine

C17H20FN3O2 — CID 111025731

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H20FN3O2/c1-22-15-8-5-13(9-16(15)23-2)11-21-17(19)20-10-12-3-6-14(18)7-4-12/h3-9H,10-11H2,1-2H3,(H3,19,20,21)
InChIKeyKQQXLHVIJSBZMP-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.45
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine (PubChem CID 111025731) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
PubChem CID111025731
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C17H20FN3O2/c1-22-15-8-5-13(9-16(15)23-2)11-21-17(19)20-10-12-3-6-14(18)7-4-12/h3-9H,10-11H2,1-2H3,(H3,19,20,21)
InChIKeyKQQXLHVIJSBZMP-UHFFFAOYSA-N
XLogP2.45
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.45
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-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111801026
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
2-[(3-chloro-4-fluorophenyl)methyl]-1-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111045712
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111088266
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045383
1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111087420
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]guanidine
CID 111810530
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]guanidine
CID 111056543
1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 111039094
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine
CID 111091586
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide
CID 111091585
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598436

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine (CID 111025731) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine is COc1ccc(C/N=C(\N)NCc2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine?
The InChIKey is KQQXLHVIJSBZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-22-15-8-5-13(9-16(15)23-2)11-21-17(19)20-10-12-3-6-14(18)7-4-12/h3-9H,10-11H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine has a molecular weight of 317.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111025731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).