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

C17H33N5O — CID 111793765

IUPAC1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1noc(C(C)(C)C)n1
InChIInChI=1S/C17H33N5O/c1-7-8-9-10-11-13(2)20-16(18-6)19-12-14-21-15(23-22-14)17(3,4)5/h13H,7-12H2,1-6H3,(H2,18,19,20)
InChIKeyKYHDMLKWBRQYAG-UHFFFAOYSA-N
MW323.49 g/mol
LogP3.39
Rot. Bonds8

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

1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine (PubChem CID 111793765) has the molecular formula C17H33N5O and a molecular weight of 323.49 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine
PubChem CID111793765
Molecular FormulaC17H33N5O
Molecular Weight323.49 g/mol
Exact Mass323.27
IUPAC Name1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1noc(C(C)(C)C)n1
InChIInChI=1S/C17H33N5O/c1-7-8-9-10-11-13(2)20-16(18-6)19-12-14-21-15(23-22-14)17(3,4)5/h13H,7-12H2,1-6H3,(H2,18,19,20)
InChIKeyKYHDMLKWBRQYAG-UHFFFAOYSA-N
XLogP3.39
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine
CID 111793775
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111794337
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111782437
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111987359
1-benzyl-3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylguanidine
CID 111621022
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111621311
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]pentan-2-amine
CID 115927669
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195349
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-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine
CID 111773166

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine (CID 111793765) is 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N\C)NCc1noc(C(C)(C)C)n1.
What is the InChIKey of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine?
The InChIKey is KYHDMLKWBRQYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O/c1-7-8-9-10-11-13(2)20-16(18-6)19-12-14-21-15(23-22-14)17(3,4)5/h13H,7-12H2,1-6H3,(H2,18,19,20).
What are the key properties of 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine?
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine has a molecular weight of 323.49 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine is sourced from PubChem (CID 111793765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).