1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide

C24H28FIN4O3 — CID 111202249

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C24H27FN4O3.HI/c1-4-27-24(29-15-18-8-10-22(30-2)23(13-18)31-3)28-14-17-7-9-21(20(25)12-17)32-19-6-5-11-26-16-19;/h5-13,16H,4,14-15H2,1-3H3,(H2,27,28,29);1H
InChIKeyFIHQSFXTFJBSTA-UHFFFAOYSA-N
MW566.42 g/mol
LogP4.90
Rot. Bonds9

About 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide

1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111202249) has the molecular formula C24H28FIN4O3 and a molecular weight of 566.42 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111202249
Molecular FormulaC24H28FIN4O3
Molecular Weight566.42 g/mol
Exact Mass566.12
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C24H27FN4O3.HI/c1-4-27-24(29-15-18-8-10-22(30-2)23(13-18)31-3)28-14-17-7-9-21(20(25)12-17)32-19-6-5-11-26-16-19;/h5-13,16H,4,14-15H2,1-3H3,(H2,27,28,29);1H
InChIKeyFIHQSFXTFJBSTA-UHFFFAOYSA-N
XLogP4.90
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.42
LogP ≤ 54.90
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
CID 111846337
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
CID 111868064
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111793545
1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713223
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-propylguanidine
CID 111083129
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
CID 111700827
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111203082
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111531332
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228372
1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899720
1-benzyl-3-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methylguanidine
CID 110952626

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide (CID 111202249) is 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)NCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FIHQSFXTFJBSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3.HI/c1-4-27-24(29-15-18-8-10-22(30-2)23(13-18)31-3)28-14-17-7-9-21(20(25)12-17)32-19-6-5-11-26-16-19;/h5-13,16H,4,14-15H2,1-3H3,(H2,27,28,29);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 566.42 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111202249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).