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

C13H26IN5O2 — CID 111621311

IUPAC1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1noc(C(C)(C)C)n1.I
InChIInChI=1S/C13H25N5O2.HI/c1-6-19-8-7-15-12(14-5)16-9-10-17-11(20-18-10)13(2,3)4;/h6-9H2,1-5H3,(H2,14,15,16);1H
InChIKeyAGCQSWUPCITMIO-UHFFFAOYSA-N
MW411.29 g/mol
LogP1.69
Rot. Bonds6

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

1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111621311) has the molecular formula C13H26IN5O2 and a molecular weight of 411.29 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111621311
Molecular FormulaC13H26IN5O2
Molecular Weight411.29 g/mol
Exact Mass411.11
IUPAC Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
SMILESCCOCCN/C(=N\C)NCc1noc(C(C)(C)C)n1.I
InChIInChI=1S/C13H25N5O2.HI/c1-6-19-8-7-15-12(14-5)16-9-10-17-11(20-18-10)13(2,3)4;/h6-9H2,1-5H3,(H2,14,15,16);1H
InChIKeyAGCQSWUPCITMIO-UHFFFAOYSA-N
XLogP1.69
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxyethyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602227
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111987359
1-(3-ethoxypropyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111601959
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111794337
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine
CID 111621054
1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine
CID 111621022
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111621153
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111621376
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 111790977
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111621384
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111621081
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine
CID 111793765

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide (CID 111621311) is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is CCOCCN/C(=N\C)NCc1noc(C(C)(C)C)n1.I.
What is the InChIKey of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is AGCQSWUPCITMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O2.HI/c1-6-19-8-7-15-12(14-5)16-9-10-17-11(20-18-10)13(2,3)4;/h6-9H2,1-5H3,(H2,14,15,16);1H.
What are the key properties of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide?
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 411.29 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111621311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).