2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine

C22H34N4O2S — CID 111532301

IUPAC2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NCCc1ncc(CC)s1
InChIInChI=1S/C22H34N4O2S/c1-4-20-16-25-21(29-20)10-11-24-22(23-5-2)26-15-18-8-7-9-19(14-18)17-28-13-12-27-6-3/h7-9,14,16H,4-6,10-13,15,17H2,1-3H3,(H2,23,24,26)
InChIKeyPAAPSLDHWZAZIG-UHFFFAOYSA-N
MW418.61 g/mol
LogP3.56
Rot. Bonds13

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

2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine (PubChem CID 111532301) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
PubChem CID111532301
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC Name2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NCCc1ncc(CC)s1
InChIInChI=1S/C22H34N4O2S/c1-4-20-16-25-21(29-20)10-11-24-22(23-5-2)26-15-18-8-7-9-19(14-18)17-28-13-12-27-6-3/h7-9,14,16H,4-6,10-13,15,17H2,1-3H3,(H2,23,24,26)
InChIKeyPAAPSLDHWZAZIG-UHFFFAOYSA-N
XLogP3.56
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111135717
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111531138
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111531533
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111533114
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226385
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111535211
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532155
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111531877
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111513254
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
CID 111536220
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111531345
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111533452

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine?
The IUPAC name of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine (CID 111532301) is 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine.
What is the SMILES notation for 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine?
The canonical SMILES for 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine is CCN/C(=N\Cc1cccc(COCCOCC)c1)NCCc1ncc(CC)s1.
What is the InChIKey of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine?
The InChIKey is PAAPSLDHWZAZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-4-20-16-25-21(29-20)10-11-24-22(23-5-2)26-15-18-8-7-9-19(14-18)17-28-13-12-27-6-3/h7-9,14,16H,4-6,10-13,15,17H2,1-3H3,(H2,23,24,26).
What are the key properties of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine?
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine has a molecular weight of 418.61 g/mol, XLogP of 3.56, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine is sourced from PubChem (CID 111532301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).