3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C16H28N4OS — CID 109382670

IUPAC3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCc1ncc(CC)s1)N(C)CC1CCOC1
InChIInChI=1S/C16H28N4OS/c1-4-14-10-19-15(22-14)6-8-18-16(17-5-2)20(3)11-13-7-9-21-12-13/h10,13H,4-9,11-12H2,1-3H3,(H,17,18)
InChIKeyLFBSMWDLMMVSHB-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.18
Rot. Bonds7

About 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109382670) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109382670
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCc1ncc(CC)s1)N(C)CC1CCOC1
InChIInChI=1S/C16H28N4OS/c1-4-14-10-19-15(22-14)6-8-18-16(17-5-2)20(3)11-13-7-9-21-12-13/h10,13H,4-9,11-12H2,1-3H3,(H,17,18)
InChIKeyLFBSMWDLMMVSHB-UHFFFAOYSA-N
XLogP2.18
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383402
2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385524
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 109382020
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
3-ethyl-1-methyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109384984
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382158
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382760
2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386388
2-[2-[5-(diethylsulfamoyl)thiophen-2-yl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384228
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382759
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109386106

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109382670) is 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCc1ncc(CC)s1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is LFBSMWDLMMVSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-4-14-10-19-15(22-14)6-8-18-16(17-5-2)20(3)11-13-7-9-21-12-13/h10,13H,4-9,11-12H2,1-3H3,(H,17,18).
What are the key properties of 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 324.49 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109382670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).