1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine

C11H23N3O2 — CID 104704487

IUPAC1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine
SMILESCOC1(C/N=C(\N)NC(C)(C)C)CCOC1
InChIInChI=1S/C11H23N3O2/c1-10(2,3)14-9(12)13-7-11(15-4)5-6-16-8-11/h5-8H2,1-4H3,(H3,12,13,14)
InChIKeyDDOZHNYPOVARNY-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.49
Rot. Bonds3

About 1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine

1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine (PubChem CID 104704487) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine
PubChem CID104704487
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Name1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine
SMILESCOC1(C/N=C(\N)NC(C)(C)C)CCOC1
InChIInChI=1S/C11H23N3O2/c1-10(2,3)14-9(12)13-7-11(15-4)5-6-16-8-11/h5-8H2,1-4H3,(H3,12,13,14)
InChIKeyDDOZHNYPOVARNY-UHFFFAOYSA-N
XLogP0.49
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-Cyclopropyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine
CID 104704459
1-[(3-Methoxyoxolan-3-yl)methyl]-2-methylguanidine
CID 104704460
1-Ethyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine
CID 104704486
2-[(3-Methoxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine
CID 104704488
2-[(3-Methoxyoxolan-3-yl)methyl]-1-(2-methylpropyl)guanidine
CID 104704489
2-[(3-Methoxyoxolan-3-yl)methyl]-1-propylguanidine
CID 104704492
1-Ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine
CID 106101998
2-[(3-Hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine
CID 106101999
1-Tert-butyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine
CID 106102003
1-Tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine
CID 107265933
1-Tert-butyl-2-[3-(oxolan-3-yloxy)propyl]guanidine;hydroiodide
CID 112228320
1-Tert-butyl-2-[3-(oxolan-3-yloxy)propyl]guanidine
CID 112228321

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine (CID 104704487) is 1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine is COC1(C/N=C(\N)NC(C)(C)C)CCOC1.
What is the InChIKey of 1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine?
The InChIKey is DDOZHNYPOVARNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-10(2,3)14-9(12)13-7-11(15-4)5-6-16-8-11/h5-8H2,1-4H3,(H3,12,13,14).
What are the key properties of 1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine?
1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine has a molecular weight of 229.32 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(3-methoxyoxolan-3-yl)methyl]guanidine is sourced from PubChem (CID 104704487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).