1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C18H28IN5O3 — CID 111516376

IUPAC1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOC(C)c1noc(CN/C(=N\C)NCCc2ccccc2OC)n1.I
InChIInChI=1S/C18H27N5O3.HI/c1-5-25-13(2)17-22-16(26-23-17)12-21-18(19-3)20-11-10-14-8-6-7-9-15(14)24-4;/h6-9,13H,5,10-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyWYIXJPMHIILPJZ-UHFFFAOYSA-N
MW489.36 g/mol
LogP2.70
Rot. Bonds9

About 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111516376) has the molecular formula C18H28IN5O3 and a molecular weight of 489.36 g/mol. Its IUPAC name is 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111516376
Molecular FormulaC18H28IN5O3
Molecular Weight489.36 g/mol
Exact Mass489.12
IUPAC Name1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCOC(C)c1noc(CN/C(=N\C)NCCc2ccccc2OC)n1.I
InChIInChI=1S/C18H27N5O3.HI/c1-5-25-13(2)17-22-16(26-23-17)12-21-18(19-3)20-11-10-14-8-6-7-9-15(14)24-4;/h6-9,13H,5,10-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyWYIXJPMHIILPJZ-UHFFFAOYSA-N
XLogP2.70
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111511704
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111527832
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111513626
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
CID 111518212
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586522
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111516745
1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111492117
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111785211
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246813
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 109465015
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111340453
1-[3-(ethylsulfonylamino)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340180

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111516376) is 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is CCOC(C)c1noc(CN/C(=N\C)NCCc2ccccc2OC)n1.I.
What is the InChIKey of 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is WYIXJPMHIILPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3.HI/c1-5-25-13(2)17-22-16(26-23-17)12-21-18(19-3)20-11-10-14-8-6-7-9-15(14)24-4;/h6-9,13H,5,10-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 489.36 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111516376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).