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

C14H19N5O — CID 111900321

IUPAC2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(C)c1)NCc1nc(C)no1
InChIInChI=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)
InChIKeyBFSMEWXAHMCGGA-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.55
Rot. Bonds4

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 Name2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine
PubChem CID111900321
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(C)c1)NCc1nc(C)no1
InChIInChI=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)
InChIKeyBFSMEWXAHMCGGA-UHFFFAOYSA-N
XLogP1.55
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.55
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-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111648613
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111231638
1-(furan-2-ylmethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 110935023
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111265153
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111554944
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111877635
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine
CID 111226214
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111588142
2-methyl-1-[(3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111226213
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111624724
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111170573
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349774

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).