1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide

C9H18IN5O — CID 111465113

IUPAC1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCNC(=NCc1noc(C)n1)NCC.I
InChIInChI=1S/C9H17N5O.HI/c1-4-10-9(11-5-2)12-6-8-13-7(3)15-14-8;/h4-6H2,1-3H3,(H2,10,11,12);1H
InChIKeyIOOIGLGXAKTEHX-UHFFFAOYSA-N
MW339.18 g/mol
LogP1.07
Rot. Bonds4

About 1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide

1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111465113) has the molecular formula C9H18IN5O and a molecular weight of 339.18 g/mol. Its IUPAC name is 1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111465113
Molecular FormulaC9H18IN5O
Molecular Weight339.18 g/mol
Exact Mass339.06
IUPAC Name1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCNC(=NCc1noc(C)n1)NCC.I
InChIInChI=1S/C9H17N5O.HI/c1-4-10-9(11-5-2)12-6-8-13-7(3)15-14-8;/h4-6H2,1-3H3,(H2,10,11,12);1H
InChIKeyIOOIGLGXAKTEHX-UHFFFAOYSA-N
XLogP1.07
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.18
LogP ≤ 51.07
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-amino-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 106412582
1-ethyl-3-(3-methylbutyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111602340
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111602043
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986772
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 109417113
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111602077
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986260
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111602439
1-(3-cyclopentylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602175
N-ethyl-N'-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111790197
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111601839
1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 109389420

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (CID 111465113) is 1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is CCNC(=NCc1noc(C)n1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is IOOIGLGXAKTEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O.HI/c1-4-10-9(11-5-2)12-6-8-13-7(3)15-14-8;/h4-6H2,1-3H3,(H2,10,11,12);1H.
What are the key properties of 1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 339.18 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111465113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).