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

C13H26IN5O2 — CID 111492117

IUPAC1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(C)c1noc(CN/C(=N/C)NC(C)CC)n1.I
InChIInChI=1S/C13H25N5O2.HI/c1-6-9(3)16-13(14-5)15-8-11-17-12(18-20-11)10(4)19-7-2;/h9-10H,6-8H2,1-5H3,(H2,14,15,16);1H
InChIKeySSUUZWYHEPSWHZ-UHFFFAOYSA-N
MW411.29 g/mol
LogP2.25
Rot. Bonds7

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

1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111492117) has the molecular formula C13H26IN5O2 and a molecular weight of 411.29 g/mol. Its IUPAC name is 1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111492117
Molecular FormulaC13H26IN5O2
Molecular Weight411.29 g/mol
Exact Mass411.11
IUPAC Name1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOC(C)c1noc(CN/C(=N/C)NC(C)CC)n1.I
InChIInChI=1S/C13H25N5O2.HI/c1-6-9(3)16-13(14-5)15-8-11-17-12(18-20-11)10(4)19-7-2;/h9-10H,6-8H2,1-5H3,(H2,14,15,16);1H
InChIKeySSUUZWYHEPSWHZ-UHFFFAOYSA-N
XLogP2.25
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 52.25
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-[5-(diethylamino)pentan-2-yl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111509836
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-(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-[1-(2,4-difluorophenyl)ethyl]-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine
CID 111515943
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 109465015
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 109390675
1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111516376
2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111203557
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-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111516745
N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 64539019

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide (CID 111492117) is 1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide is CCOC(C)c1noc(CN/C(=N/C)NC(C)CC)n1.I.
What is the InChIKey of 1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is SSUUZWYHEPSWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O2.HI/c1-6-9(3)16-13(14-5)15-8-11-17-12(18-20-11)10(4)19-7-2;/h9-10H,6-8H2,1-5H3,(H2,14,15,16);1H.
What are the key properties of 1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide?
1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 411.29 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111492117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).