1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C22H24FIN4O2 — CID 111183961

IUPAC1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1)NCc1cccnc1Oc1cccc(F)c1.I
InChIInChI=1S/C22H23FN4O2.HI/c1-24-22(26-14-16-8-10-19(28-2)11-9-16)27-15-17-5-4-12-25-21(17)29-20-7-3-6-18(23)13-20;/h3-13H,14-15H2,1-2H3,(H2,24,26,27);1H
InChIKeyJSUVGRCOFSBXMU-UHFFFAOYSA-N
MW522.36 g/mol
LogP4.50
Rot. Bonds7

About 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111183961) has the molecular formula C22H24FIN4O2 and a molecular weight of 522.36 g/mol. Its IUPAC name is 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111183961
Molecular FormulaC22H24FIN4O2
Molecular Weight522.36 g/mol
Exact Mass522.09
IUPAC Name1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)cc1)NCc1cccnc1Oc1cccc(F)c1.I
InChIInChI=1S/C22H23FN4O2.HI/c1-24-22(26-14-16-8-10-19(28-2)11-9-16)27-15-17-5-4-12-25-21(17)29-20-7-3-6-18(23)13-20;/h3-13H,14-15H2,1-2H3,(H2,24,26,27);1H
InChIKeyJSUVGRCOFSBXMU-UHFFFAOYSA-N
XLogP4.50
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.36
LogP ≤ 54.50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979870
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362533
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977155
1-cyclohexyl-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110957065
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350694
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705619
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590543
1-[2-(4-methoxyphenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111169185
3-[2-[[N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668368
1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111878221
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111949655
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111006992

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111183961) is 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(OC)cc1)NCc1cccnc1Oc1cccc(F)c1.I.
What is the InChIKey of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is JSUVGRCOFSBXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2.HI/c1-24-22(26-14-16-8-10-19(28-2)11-9-16)27-15-17-5-4-12-25-21(17)29-20-7-3-6-18(23)13-20;/h3-13H,14-15H2,1-2H3,(H2,24,26,27);1H.
What are the key properties of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 522.36 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111183961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).