1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide

C24H29IN4O2 — CID 111901120

IUPAC1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccccc1Oc1ccc(CN/C(=N/C)NCc2cccc(C)c2)cn1.I
InChIInChI=1S/C24H28N4O2.HI/c1-4-29-21-10-5-6-11-22(21)30-23-13-12-20(16-26-23)17-28-24(25-3)27-15-19-9-7-8-18(2)14-19;/h5-14,16H,4,15,17H2,1-3H3,(H2,25,27,28);1H
InChIKeyIRUQFFLOICPBFP-UHFFFAOYSA-N
MW532.43 g/mol
LogP5.06
Rot. Bonds8

About 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide

1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111901120) has the molecular formula C24H29IN4O2 and a molecular weight of 532.43 g/mol. Its IUPAC name is 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111901120
Molecular FormulaC24H29IN4O2
Molecular Weight532.43 g/mol
Exact Mass532.13
IUPAC Name1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCOc1ccccc1Oc1ccc(CN/C(=N/C)NCc2cccc(C)c2)cn1.I
InChIInChI=1S/C24H28N4O2.HI/c1-4-29-21-10-5-6-11-22(21)30-23-13-12-20(16-26-23)17-28-24(25-3)27-15-19-9-7-8-18(2)14-19;/h5-14,16H,4,15,17H2,1-3H3,(H2,25,27,28);1H
InChIKeyIRUQFFLOICPBFP-UHFFFAOYSA-N
XLogP5.06
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.43
LogP ≤ 55.06
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'}

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Related Compounds

1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 110952298
1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111152170
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609253
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899891
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013349
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111380315
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262215
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528002
1-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111938404
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111878003
4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960132
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111875939

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111901120) is 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide is CCOc1ccccc1Oc1ccc(CN/C(=N/C)NCc2cccc(C)c2)cn1.I.
What is the InChIKey of 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is IRUQFFLOICPBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.HI/c1-4-29-21-10-5-6-11-22(21)30-23-13-12-20(16-26-23)17-28-24(25-3)27-15-19-9-7-8-18(2)14-19;/h5-14,16H,4,15,17H2,1-3H3,(H2,25,27,28);1H.
What are the key properties of 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111901120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).