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

C₁₄H₁₉N₅O — CID 111900321

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

2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine (PubChem CID 111900321) has the molecular formula C₁₄H₁₉N₅O and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine
• PubChem CID: 111900321
• Molecular Formula: C₁₄H₁₉N₅O
• Molecular Weight: 273.34 g/mol
• Exact Mass: 273.16
• IUPAC Name: 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine
• SMILES: C/N=C(/NCc1cccc(C)c1)NCc1nc(C)no1
• InChI: InChI=1S/C14H19N5O/c1-10-5-4-6-12(7-10)8-16-14(15-3)17-9-13-18-11(2)19-20-13/h4-7H,8-9H2,1-3H3,(H2,15,16,17)
• InChIKey: BFSMEWXAHMCGGA-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 75.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.34
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine?

The IUPAC name of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine (CID 111900321) is 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine.

What is the SMILES notation for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine?

The canonical SMILES for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine is C/N=C(/NCc1cccc(C)c1)NCc1nc(C)no1.

What is the InChIKey of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine?

The InChIKey is BFSMEWXAHMCGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-10-5-4-6-12(7-10)8-16-14(15-3)17-9-13-18-11(2)19-20-13/h4-7H,8-9H2,1-3H3,(H2,15,16,17).

What are the key properties of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine?

2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine has a molecular weight of 273.34 g/mol, XLogP of 1.55, 4 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-[(3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111900321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111900321 — identifiers, structure, computed properties (public domain)

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