3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C16H33N3O2 — CID 109383330

IUPAC3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)N(C)CC1CCOC1
InChIInChI=1S/C16H33N3O2/c1-7-17-15(18-10-14(20-6)16(2,3)4)19(5)11-13-8-9-21-12-13/h13-14H,7-12H2,1-6H3,(H,17,18)
InChIKeyJMXSEVFATYKDCC-UHFFFAOYSA-N
MW299.46 g/mol
LogP1.98
Rot. Bonds6

About 3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine

3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109383330) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109383330
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Name3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)N(C)CC1CCOC1
InChIInChI=1S/C16H33N3O2/c1-7-17-15(18-10-14(20-6)16(2,3)4)19(5)11-13-8-9-21-12-13/h13-14H,7-12H2,1-6H3,(H,17,18)
InChIKeyJMXSEVFATYKDCC-UHFFFAOYSA-N
XLogP1.98
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
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

3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382150
3-ethyl-1-methyl-2-(2-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385450
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-2-[2-(4-methoxyphenoxy)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381772
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 109385436
3-ethyl-2-[(4-ethylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386185
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384867
3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,2,2-trimethylpropanamide
CID 109385439
2-(2-tert-butylsulfinylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386781
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
3-ethyl-2-[4-(2-methoxyethoxy)butyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386877

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109383330) is 3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CC(OC)C(C)(C)C)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is JMXSEVFATYKDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c1-7-17-15(18-10-14(20-6)16(2,3)4)19(5)11-13-8-9-21-12-13/h13-14H,7-12H2,1-6H3,(H,17,18).
What are the key properties of 3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 299.46 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109383330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).