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

C9H18IN5O — CID 111126018

IUPAC2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCc1nc(C)no1)NC(C)C.I
InChIInChI=1S/C9H17N5O.HI/c1-6(2)12-9(10-4)11-5-8-13-7(3)14-15-8;/h6H,5H2,1-4H3,(H2,10,11,12);1H
InChIKeyMLENRZVZXGLRIG-UHFFFAOYSA-N
MW339.18 g/mol
LogP1.07
Rot. Bonds3

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

2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111126018) has the molecular formula C9H18IN5O and a molecular weight of 339.18 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111126018
Molecular FormulaC9H18IN5O
Molecular Weight339.18 g/mol
Exact Mass339.06
IUPAC Name2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCc1nc(C)no1)NC(C)C.I
InChIInChI=1S/C9H17N5O.HI/c1-6(2)12-9(10-4)11-5-8-13-7(3)14-15-8;/h6H,5H2,1-4H3,(H2,10,11,12);1H
InChIKeyMLENRZVZXGLRIG-UHFFFAOYSA-N
XLogP1.07
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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

2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111203557
2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111173481
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942914
1-(2-ethylbutyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111891024
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111692130
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111002396
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111231638
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415810
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 62358635
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111648613
1-(2-cycloheptyloxyethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111575702
tert-butyl N-[2-[[N'-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884386

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide (CID 111126018) is 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCc1nc(C)no1)NC(C)C.I.
What is the InChIKey of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is MLENRZVZXGLRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O.HI/c1-6(2)12-9(10-4)11-5-8-13-7(3)14-15-8;/h6H,5H2,1-4H3,(H2,10,11,12);1H.
What are the key properties of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide?
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 339.18 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111126018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).