3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C18H26N4OS — CID 109421276

IUPAC3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CCOc1cccc(C)c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C18H26N4OS/c1-5-19-18(22(4)12-16-13-24-15(3)21-16)20-9-10-23-17-8-6-7-14(2)11-17/h6-8,11,13H,5,9-10,12H2,1-4H3,(H,19,20)
InChIKeyGBEXHLNKGYXOTK-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.24
Rot. Bonds7

About 3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109421276) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109421276
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\CCOc1cccc(C)c1)N(C)Cc1csc(C)n1
InChIInChI=1S/C18H26N4OS/c1-5-19-18(22(4)12-16-13-24-15(3)21-16)20-9-10-23-17-8-6-7-14(2)11-17/h6-8,11,13H,5,9-10,12H2,1-4H3,(H,19,20)
InChIKeyGBEXHLNKGYXOTK-UHFFFAOYSA-N
XLogP3.24
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421275
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenoxyethyl)guanidine;hydroiodide
CID 109423751
N-[3-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethoxy]phenyl]acetamide
CID 109423708
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-phenylmethoxyethyl)guanidine
CID 109423636
3-ethyl-2-[3-(3-methoxyphenyl)propyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425273
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 109423172
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 109424380
3-ethyl-1-methyl-2-[2-(3-methylbutoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424241
2-[2-(2-ethoxyphenyl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425269
3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421849

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109421276) is 3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\CCOc1cccc(C)c1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is GBEXHLNKGYXOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-5-19-18(22(4)12-16-13-24-15(3)21-16)20-9-10-23-17-8-6-7-14(2)11-17/h6-8,11,13H,5,9-10,12H2,1-4H3,(H,19,20).
What are the key properties of 3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 346.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[2-(3-methylphenoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109421276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).