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

C14H27N5O — CID 111793775

IUPAC2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1noc(C)n1
InChIInChI=1S/C14H27N5O/c1-5-6-7-8-9-11(2)17-14(15-4)16-10-13-18-12(3)20-19-13/h11H,5-10H2,1-4H3,(H2,15,16,17)
InChIKeyKIRGXAWUPSIYLN-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.40
Rot. Bonds8

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

2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine (PubChem CID 111793775) has the molecular formula C14H27N5O and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine
PubChem CID111793775
Molecular FormulaC14H27N5O
Molecular Weight281.40 g/mol
Exact Mass281.22
IUPAC Name2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1noc(C)n1
InChIInChI=1S/C14H27N5O/c1-5-6-7-8-9-11(2)17-14(15-4)16-10-13-18-12(3)20-19-13/h11H,5-10H2,1-4H3,(H2,15,16,17)
InChIKeyKIRGXAWUPSIYLN-UHFFFAOYSA-N
XLogP2.40
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.40
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

1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-octan-2-ylguanidine
CID 111793765
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195349
1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111782437
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-heptan-2-yl-2-methylguanidine
CID 111773178
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-heptan-2-yl-2-methylguanidine
CID 111773166
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111763038
2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782446
2-methyl-1-octan-2-yl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111212335
1-(3-ethoxypropyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111601959
1-(furan-2-ylmethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212393
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111964368

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine?
The IUPAC name of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine (CID 111793775) is 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine?
The canonical SMILES for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N\C)NCc1noc(C)n1.
What is the InChIKey of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine?
The InChIKey is KIRGXAWUPSIYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O/c1-5-6-7-8-9-11(2)17-14(15-4)16-10-13-18-12(3)20-19-13/h11H,5-10H2,1-4H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine?
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine has a molecular weight of 281.40 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-octan-2-ylguanidine is sourced from PubChem (CID 111793775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).