1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine

C16H23N5O — CID 111621022

IUPAC1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1)NCc1noc(C(C)(C)C)n1
InChIInChI=1S/C16H23N5O/c1-16(2,3)14-20-13(21-22-14)11-19-15(17-4)18-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyIQNKPTIBWRADLW-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.23
Rot. Bonds4

About 1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine

1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine (PubChem CID 111621022) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine
PubChem CID111621022
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1)NCc1noc(C(C)(C)C)n1
InChIInChI=1S/C16H23N5O/c1-16(2,3)14-20-13(21-22-14)11-19-15(17-4)18-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyIQNKPTIBWRADLW-UHFFFAOYSA-N
XLogP2.23
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.23
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-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111621376
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111621305
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111621384
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111987359
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111621081
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111621311
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111621153
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 111790977
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-cyclopentylpropyl)-2-methylguanidine
CID 111621054
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111794337
1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-hydroxyethyl)urea
CID 111619386
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine
CID 111793765

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine (CID 111621022) is 1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine is C/N=C(/NCc1ccccc1)NCc1noc(C(C)(C)C)n1.
What is the InChIKey of 1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine?
The InChIKey is IQNKPTIBWRADLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-16(2,3)14-20-13(21-22-14)11-19-15(17-4)18-10-12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine?
1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine has a molecular weight of 301.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111621022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).