1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine

C21H21FN4O — CID 111091728

IUPAC1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccnc(Oc3ccc(F)cc3)c2)c1
InChIInChI=1S/C21H21FN4O/c1-14-9-15(2)11-18(10-14)26-21(23)25-13-16-7-8-24-20(12-16)27-19-5-3-17(22)4-6-19/h3-12H,13H2,1-2H3,(H3,23,25,26)
InChIKeyOJBVMWJFTXJOTN-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.56
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine

1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine (PubChem CID 111091728) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine
PubChem CID111091728
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccnc(Oc3ccc(F)cc3)c2)c1
InChIInChI=1S/C21H21FN4O/c1-14-9-15(2)11-18(10-14)26-21(23)25-13-16-7-8-24-20(12-16)27-19-5-3-17(22)4-6-19/h3-12H,13H2,1-2H3,(H3,23,25,26)
InChIKeyOJBVMWJFTXJOTN-UHFFFAOYSA-N
XLogP4.56
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.56
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

2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111091711
2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methylphenyl)guanidine
CID 111071703
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110914204
1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111061822
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111051115
1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine
CID 111051154
2-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111071700
1-(3,4-dimethoxyphenyl)-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111051153
1-(3,4-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041577
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111091745
1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide
CID 111037157
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-propylguanidine
CID 111051132

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine (CID 111091728) is 1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine is Cc1cc(C)cc(N/C(N)=N/Cc2ccnc(Oc3ccc(F)cc3)c2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine?
The InChIKey is OJBVMWJFTXJOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-14-9-15(2)11-18(10-14)26-21(23)25-13-16-7-8-24-20(12-16)27-19-5-3-17(22)4-6-19/h3-12H,13H2,1-2H3,(H3,23,25,26).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine?
1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine has a molecular weight of 364.42 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111091728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).