2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine

C16H17F2N3O2 — CID 111801010

IUPAC2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2cc(F)ccc2F)c1
InChIInChI=1S/C16H17F2N3O2/c1-22-12-4-6-15(23-2)14(8-12)21-16(19)20-9-10-7-11(17)3-5-13(10)18/h3-8H,9H2,1-2H3,(H3,19,20,21)
InChIKeyVGZNOGZHJDGEDD-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.91
Rot. Bonds5

About 2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine

2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine (PubChem CID 111801010) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine
PubChem CID111801010
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2cc(F)ccc2F)c1
InChIInChI=1S/C16H17F2N3O2/c1-22-12-4-6-15(23-2)14(8-12)21-16(19)20-9-10-7-11(17)3-5-13(10)18/h3-8H,9H2,1-2H3,(H3,19,20,21)
InChIKeyVGZNOGZHJDGEDD-UHFFFAOYSA-N
XLogP2.91
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.91
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-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111058072
1-(2,5-dimethoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810172
1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine
CID 111023982
1-(2,5-dimethoxyphenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 111032776
1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053856
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111036308
1-(2,5-dimethoxyphenyl)-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111044812
2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111821560
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111812929
2-[2-(4-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111032340
1-(2,5-dimethoxyphenyl)-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
CID 111027875
1-(2,5-dimethoxyphenyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 111087818

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine (CID 111801010) is 2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine is COc1ccc(OC)c(N/C(N)=N/Cc2cc(F)ccc2F)c1.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine?
The InChIKey is VGZNOGZHJDGEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-22-12-4-6-15(23-2)14(8-12)21-16(19)20-9-10-7-11(17)3-5-13(10)18/h3-8H,9H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine?
2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine has a molecular weight of 321.33 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111801010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).