1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

C20H29IN4O2 — CID 111894270

IUPAC1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1ccnc(Oc2ccc(C)c(C)c2)c1.I
InChIInChI=1S/C20H28N4O2.HI/c1-5-25-11-10-23-20(21-4)24-14-17-8-9-22-19(13-17)26-18-7-6-15(2)16(3)12-18;/h6-9,12-13H,5,10-11,14H2,1-4H3,(H2,21,23,24);1H
InChIKeyPABRTSGOHIEUMV-UHFFFAOYSA-N
MW484.38 g/mol
LogP3.81
Rot. Bonds8

About 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide

1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111894270) has the molecular formula C20H29IN4O2 and a molecular weight of 484.38 g/mol. Its IUPAC name is 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111894270
Molecular FormulaC20H29IN4O2
Molecular Weight484.38 g/mol
Exact Mass484.13
IUPAC Name1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1ccnc(Oc2ccc(C)c(C)c2)c1.I
InChIInChI=1S/C20H28N4O2.HI/c1-5-25-11-10-23-20(21-4)24-14-17-8-9-22-19(13-17)26-18-7-6-15(2)16(3)12-18;/h6-9,12-13H,5,10-11,14H2,1-4H3,(H2,21,23,24);1H
InChIKeyPABRTSGOHIEUMV-UHFFFAOYSA-N
XLogP3.81
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110968842
1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645250
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895593
1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014355
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231831
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228262
1-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000480
1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine
CID 111881307
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111693502
1-(2-ethoxyethyl)-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111895587
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135857
1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 110952173

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (CID 111894270) is 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is CCOCCN/C(=N\C)NCc1ccnc(Oc2ccc(C)c(C)c2)c1.I.
What is the InChIKey of 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is PABRTSGOHIEUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.HI/c1-5-25-11-10-23-20(21-4)24-14-17-8-9-22-19(13-17)26-18-7-6-15(2)16(3)12-18;/h6-9,12-13H,5,10-11,14H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 484.38 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-dimethylphenoxy)-4-pyridinyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111894270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).