1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine

C12H25N3O — CID 110965796

IUPAC1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NC(C)(C)C
InChIInChI=1S/C12H25N3O/c1-5-13-11(15-12(2,3)4)14-9-10-7-6-8-16-10/h10H,5-9H2,1-4H3,(H2,13,14,15)
InChIKeyUUKABHRLRUXOMO-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.52
Rot. Bonds3

About 1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine

1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 110965796) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
PubChem CID110965796
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCCO1)NC(C)(C)C
InChIInChI=1S/C12H25N3O/c1-5-13-11(15-12(2,3)4)14-9-10-7-6-8-16-10/h10H,5-9H2,1-4H3,(H2,13,14,15)
InChIKeyUUKABHRLRUXOMO-UHFFFAOYSA-N
XLogP1.52
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.52
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-[2-(oxolan-2-yl)ethyl]guanidine
CID 110966472
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778341
1-ethyl-3-(2-methoxyethyl)-2-(oxolan-2-ylmethyl)guanidine
CID 110940944
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
1-cyclopentyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110991164
1-ethyl-2-(oxolan-2-ylmethyl)-3-prop-2-ynylguanidine;hydroiodide
CID 111137940
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111139469
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111136475
1-ethyl-3-(4-methylpentyl)-2-(oxolan-2-ylmethyl)guanidine
CID 111137863
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493
1-(2,2-dimethylcyclopropyl)-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 119129933
1-ethyl-3-(2-methylsulfonylethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137222

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine (CID 110965796) is 1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC1CCCO1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is UUKABHRLRUXOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-5-13-11(15-12(2,3)4)14-9-10-7-6-8-16-10/h10H,5-9H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine?
1-tert-butyl-3-ethyl-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 227.35 g/mol, XLogP of 1.52, 3 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-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 110965796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).