2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine

C12H23N3O2 — CID 119118912

IUPAC2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine
SMILESN/C(=N\CC1CCOCC1)NCC1CCCO1
InChIInChI=1S/C12H23N3O2/c13-12(15-9-11-2-1-5-17-11)14-8-10-3-6-16-7-4-10/h10-11H,1-9H2,(H3,13,14,15)
InChIKeyOPXRUJBIYDWJQT-UHFFFAOYSA-N
MW241.33 g/mol
LogP0.50
Rot. Bonds4

About 2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine

2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine (PubChem CID 119118912) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine
PubChem CID119118912
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine
SMILESN/C(=N\CC1CCOCC1)NCC1CCCO1
InChIInChI=1S/C12H23N3O2/c13-12(15-9-11-2-1-5-17-11)14-8-10-3-6-16-7-4-10/h10-11H,1-9H2,(H3,13,14,15)
InChIKeyOPXRUJBIYDWJQT-UHFFFAOYSA-N
XLogP0.50
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.50
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

2-[(1-methylsulfonylpiperidin-4-yl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 119120963
2-[(1-methylsulfonylcyclopropyl)methyl]-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 120662757
2-(2-hydroxypropyl)-1-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119117160
2-[(1-ethylcyclobutyl)methyl]-1-(oxolan-2-ylmethyl)guanidine
CID 111969230
1-(oxolan-2-ylmethyl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine
CID 122082594
2-(cyclobutylmethyl)-1-[2-(oxan-4-yl)ethyl]guanidine;hydroiodide
CID 119146618
2-[(4-methylphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 95292400
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493
2-(cyclobutylmethyl)-1-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111036029
1-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 47083307
2-(2-hydroxy-2-phenylpropyl)-1-(oxolan-2-ylmethyl)guanidine
CID 111335963
2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 110913403

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine (CID 119118912) is 2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine is N/C(=N\CC1CCOCC1)NCC1CCCO1.
What is the InChIKey of 2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine?
The InChIKey is OPXRUJBIYDWJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c13-12(15-9-11-2-1-5-17-11)14-8-10-3-6-16-7-4-10/h10-11H,1-9H2,(H3,13,14,15).
What are the key properties of 2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine?
2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine has a molecular weight of 241.33 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethyl)-1-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 119118912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).