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

C13H18IN5O — CID 111076132

IUPAC1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCc1noc(C/N=C(\N)Nc2ccc(C)c(C)c2)n1.I
InChIInChI=1S/C13H17N5O.HI/c1-8-4-5-11(6-9(8)2)17-13(14)15-7-12-16-10(3)18-19-12;/h4-6H,7H2,1-3H3,(H3,14,15,17);1H
InChIKeyRHCXSGHRDVFTFA-UHFFFAOYSA-N
MW387.23 g/mol
LogP2.54
Rot. Bonds3

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

1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111076132) has the molecular formula C13H18IN5O and a molecular weight of 387.23 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111076132
Molecular FormulaC13H18IN5O
Molecular Weight387.23 g/mol
Exact Mass387.06
IUPAC Name1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCc1noc(C/N=C(\N)Nc2ccc(C)c(C)c2)n1.I
InChIInChI=1S/C13H17N5O.HI/c1-8-4-5-11(6-9(8)2)17-13(14)15-7-12-16-10(3)18-19-12;/h4-6H,7H2,1-3H3,(H3,14,15,17);1H
InChIKeyRHCXSGHRDVFTFA-UHFFFAOYSA-N
XLogP2.54
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 52.54
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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine
CID 111076145
1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119119933
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045947
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
1-(3,4-dimethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119117852
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 109394716
1-(4-ethylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111091208
2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111809498
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-phenylguanidine
CID 103643251
2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111068721
2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111800959

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (CID 111076132) is 1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is Cc1noc(C/N=C(\N)Nc2ccc(C)c(C)c2)n1.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is RHCXSGHRDVFTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O.HI/c1-8-4-5-11(6-9(8)2)17-13(14)15-7-12-16-10(3)18-19-12;/h4-6H,7H2,1-3H3,(H3,14,15,17);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 387.23 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111076132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).