3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C15H27N5O3 — CID 109384545

IUPAC3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCOC(C)c1noc(CN/C(=N/C)N(C)CC2CCOC2)n1
InChIInChI=1S/C15H27N5O3/c1-5-22-11(2)14-18-13(23-19-14)8-17-15(16-3)20(4)9-12-6-7-21-10-12/h11-12H,5-10H2,1-4H3,(H,16,17)
InChIKeyOCCGGSHSDSTBJN-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.21
Rot. Bonds7

About 3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109384545) has the molecular formula C15H27N5O3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109384545
Molecular FormulaC15H27N5O3
Molecular Weight325.41 g/mol
Exact Mass325.21
IUPAC Name3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCOC(C)c1noc(CN/C(=N/C)N(C)CC2CCOC2)n1
InChIInChI=1S/C15H27N5O3/c1-5-22-11(2)14-18-13(23-19-14)8-17-15(16-3)20(4)9-12-6-7-21-10-12/h11-12H,5-10H2,1-4H3,(H,16,17)
InChIKeyOCCGGSHSDSTBJN-UHFFFAOYSA-N
XLogP1.21
TPSA85.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382260
3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111513945
3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383753
1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385180
3-[3-(ethylsulfonylamino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382452
3-(2,2-difluoroethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386509
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
1,2-dimethyl-3-(2-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382984
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 109384667
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109384712
3-[2-[ethyl(propan-2-yl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383912
1-butan-2-yl-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 111492117

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109384545) is 3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is CCOC(C)c1noc(CN/C(=N/C)N(C)CC2CCOC2)n1.
What is the InChIKey of 3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is OCCGGSHSDSTBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O3/c1-5-22-11(2)14-18-13(23-19-14)8-17-15(16-3)20(4)9-12-6-7-21-10-12/h11-12H,5-10H2,1-4H3,(H,16,17).
What are the key properties of 3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 325.41 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109384545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).