2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine

C12H15N5O — CID 111076145

IUPAC2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/Cc2nc(C)no2)cc1
InChIInChI=1S/C12H15N5O/c1-8-3-5-10(6-4-8)16-12(13)14-7-11-15-9(2)17-18-11/h3-6H,7H2,1-2H3,(H3,13,14,16)
InChIKeyDXCBIJGQPFFCPG-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.61
Rot. Bonds3

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

2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine (PubChem CID 111076145) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine
PubChem CID111076145
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/Cc2nc(C)no2)cc1
InChIInChI=1S/C12H15N5O/c1-8-3-5-10(6-4-8)16-12(13)14-7-11-15-9(2)17-18-11/h3-6H,7H2,1-2H3,(H3,13,14,16)
InChIKeyDXCBIJGQPFFCPG-UHFFFAOYSA-N
XLogP1.61
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.61
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'}

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Related Compounds

1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111076132
1-(4-ethylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111091208
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-phenylguanidine
CID 103643251
1-(4-methylphenyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111813929
1-(4-butan-2-ylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111091178
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111814923
1-(4-methylphenyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111064745
2-[(2-ethylphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111817684
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111076166
2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-phenylguanidine
CID 111498146
1-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-3-(4-methylphenyl)urea
CID 90562124
1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111045272

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine?
The IUPAC name of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine (CID 111076145) is 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine is Cc1ccc(N/C(N)=N/Cc2nc(C)no2)cc1.
What is the InChIKey of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine?
The InChIKey is DXCBIJGQPFFCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-8-3-5-10(6-4-8)16-12(13)14-7-11-15-9(2)17-18-11/h3-6H,7H2,1-2H3,(H3,13,14,16).
What are the key properties of 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine?
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine has a molecular weight of 245.29 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 111076145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).