1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine

C23H25FN4O2 — CID 111881307

IUPAC1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N\C)NCc1ccnc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C23H25FN4O2/c1-3-29-21-7-5-4-6-18(21)16-28-23(25-2)27-15-17-12-13-26-22(14-17)30-20-10-8-19(24)9-11-20/h4-14H,3,15-16H2,1-2H3,(H2,25,27,28)
InChIKeyLUEHHODVXYQQJR-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.28
Rot. Bonds8

About 1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine

1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111881307) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine
PubChem CID111881307
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N\C)NCc1ccnc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C23H25FN4O2/c1-3-29-21-7-5-4-6-18(21)16-28-23(25-2)27-15-17-12-13-26-22(14-17)30-20-10-8-19(24)9-11-20/h4-14H,3,15-16H2,1-2H3,(H2,25,27,28)
InChIKeyLUEHHODVXYQQJR-UHFFFAOYSA-N
XLogP4.28
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340721
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231831
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851387
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135857
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001503
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881110
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893355
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611417
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955076
1-[(2-ethoxyphenyl)methyl]-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881998
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111534715
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962449

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine (CID 111881307) is 1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine is CCOc1ccccc1CN/C(=N\C)NCc1ccnc(Oc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is LUEHHODVXYQQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-3-29-21-7-5-4-6-18(21)16-28-23(25-2)27-15-17-12-13-26-22(14-17)30-20-10-8-19(24)9-11-20/h4-14H,3,15-16H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine?
1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 408.48 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111881307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).