1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine

C23H25FN4O3 — CID 111051426

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/Cc2cccnc2Oc2cccc(F)c2)cc1OC
InChIInChI=1S/C23H25FN4O3/c1-29-20-9-8-16(13-21(20)30-2)10-12-27-23(25)28-15-17-5-4-11-26-22(17)31-19-7-3-6-18(24)14-19/h3-9,11,13-14H,10,12,15H2,1-2H3,(H3,25,27,28)
InChIKeyVEYXFFHYWBQXDA-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.68
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111051426) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111051426
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/Cc2cccnc2Oc2cccc(F)c2)cc1OC
InChIInChI=1S/C23H25FN4O3/c1-29-20-9-8-16(13-21(20)30-2)10-12-27-23(25)28-15-17-5-4-11-26-22(17)31-19-7-3-6-18(24)14-19/h3-9,11,13-14H,10,12,15H2,1-2H3,(H3,25,27,28)
InChIKeyVEYXFFHYWBQXDA-UHFFFAOYSA-N
XLogP3.68
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111051409
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111051444
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111091824
2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111083443
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 110915439
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111051478
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3-fluorophenyl)propyl]guanidine;hydroiodide
CID 111807113
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111051460
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044283
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053926
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111034463

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine (CID 111051426) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine is COc1ccc(CCN/C(N)=N/Cc2cccnc2Oc2cccc(F)c2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is VEYXFFHYWBQXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-29-20-9-8-16(13-21(20)30-2)10-12-27-23(25)28-15-17-5-4-11-26-22(17)31-19-7-3-6-18(24)14-19/h3-9,11,13-14H,10,12,15H2,1-2H3,(H3,25,27,28).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 424.48 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111051426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).