1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine

C13H27N3O — CID 110966472

IUPAC1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine
SMILESCCN/C(=N\CCC1CCCO1)NC(C)(C)C
InChIInChI=1S/C13H27N3O/c1-5-14-12(16-13(2,3)4)15-9-8-11-7-6-10-17-11/h11H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyJSTVUEIZTRFIQH-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.91
Rot. Bonds4

About 1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine

1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine (PubChem CID 110966472) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine
PubChem CID110966472
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine
SMILESCCN/C(=N\CCC1CCCO1)NC(C)(C)C
InChIInChI=1S/C13H27N3O/c1-5-14-12(16-13(2,3)4)15-9-8-11-7-6-10-17-11/h11H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyJSTVUEIZTRFIQH-UHFFFAOYSA-N
XLogP1.91
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 110965796
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(oxolan-2-yl)ethyl]guanidine
CID 111190166
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111190165
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111203889
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111575456
1-tert-butyl-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018771
tert-butyl N-[3-[[ethylamino-[2-(oxolan-2-yl)ethylamino]methylidene]amino]propyl]carbamate;hydroiodide
CID 111875606
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111605002
1-ethyl-3-heptan-2-yl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111195433
tert-butyl 3-[[N-ethyl-N'-[2-(oxolan-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109466312
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111875668
1-ethyl-2-[2-(oxolan-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111875612

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine (CID 110966472) is 1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine is CCN/C(=N\CCC1CCCO1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine?
The InChIKey is JSTVUEIZTRFIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-5-14-12(16-13(2,3)4)15-9-8-11-7-6-10-17-11/h11H,5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine?
1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine has a molecular weight of 241.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine is sourced from PubChem (CID 110966472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).