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

C24H24N6O — CID 111427086

IUPAC2-[(4-methylphenyl)methyl]-1-phenyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
SMILESCc1ccc(C/N=C(\NCCc2noc(-c3ccccn3)n2)Nc2ccccc2)cc1
InChIInChI=1S/C24H24N6O/c1-18-10-12-19(13-11-18)17-27-24(28-20-7-3-2-4-8-20)26-16-14-22-29-23(31-30-22)21-9-5-6-15-25-21/h2-13,15H,14,16-17H2,1H3,(H2,26,27,28)
InChIKeyYFKGCXDGTHAEFN-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.24
Rot. Bonds7

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

2-[(4-methylphenyl)methyl]-1-phenyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine (PubChem CID 111427086) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1-phenyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1-phenyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
PubChem CID111427086
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name2-[(4-methylphenyl)methyl]-1-phenyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
SMILESCc1ccc(C/N=C(\NCCc2noc(-c3ccccn3)n2)Nc2ccccc2)cc1
InChIInChI=1S/C24H24N6O/c1-18-10-12-19(13-11-18)17-27-24(28-20-7-3-2-4-8-20)26-16-14-22-29-23(31-30-22)21-9-5-6-15-25-21/h2-13,15H,14,16-17H2,1H3,(H2,26,27,28)
InChIKeyYFKGCXDGTHAEFN-UHFFFAOYSA-N
XLogP4.24
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111768222
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
CID 111764833
2-methyl-1-(3-phenylpropyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
CID 111762693
2-methyl-1-(2-pyridin-2-ylethyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
CID 111762365
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
CID 111760722
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
CID 111767321
1-ethyl-2-(3-methylbutyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
CID 111759213
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111076166
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
CID 111766049
1-(3-ethoxypropyl)-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
CID 111763267
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
CID 111762778
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111062609

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1-phenyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1-phenyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine (CID 111427086) is 2-[(4-methylphenyl)methyl]-1-phenyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1-phenyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1-phenyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine is Cc1ccc(C/N=C(\NCCc2noc(-c3ccccn3)n2)Nc2ccccc2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1-phenyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine?
The InChIKey is YFKGCXDGTHAEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-18-10-12-19(13-11-18)17-27-24(28-20-7-3-2-4-8-20)26-16-14-22-29-23(31-30-22)21-9-5-6-15-25-21/h2-13,15H,14,16-17H2,1H3,(H2,26,27,28).
What are the key properties of 2-[(4-methylphenyl)methyl]-1-phenyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine?
2-[(4-methylphenyl)methyl]-1-phenyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine has a molecular weight of 412.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1-phenyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111427086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).