3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine

C13H27N3O — CID 109382150

IUPAC3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(C)C)N(C)CC1CCOC1
InChIInChI=1S/C13H27N3O/c1-5-14-13(15-8-11(2)3)16(4)9-12-6-7-17-10-12/h11-12H,5-10H2,1-4H3,(H,14,15)
InChIKeyRUQXUTUPSOTTOA-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.58
Rot. Bonds5

About 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine

3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109382150) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109382150
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(C)C)N(C)CC1CCOC1
InChIInChI=1S/C13H27N3O/c1-5-14-13(15-8-11(2)3)16(4)9-12-6-7-17-10-12/h11-12H,5-10H2,1-4H3,(H,14,15)
InChIKeyRUQXUTUPSOTTOA-UHFFFAOYSA-N
XLogP1.58
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
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

3-ethyl-1-methyl-2-(2-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385450
3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383330
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-2-[(4-ethylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386185
3-ethyl-2-[2-(4-methoxyphenoxy)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381772
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384254
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 109383405
2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385004
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383433
3-[2-(furan-2-yl)ethyl]-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109385768
3-ethyl-1-methyl-2-[(2-methylcyclohexyl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383614

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine (CID 109382150) is 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CC(C)C)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is RUQXUTUPSOTTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-5-14-13(15-8-11(2)3)16(4)9-12-6-7-17-10-12/h11-12H,5-10H2,1-4H3,(H,14,15).
What are the key properties of 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 241.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109382150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).