1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine

C21H32N4O2S — CID 109494357

IUPAC1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCc1ncc(CC)s1
InChIInChI=1S/C21H32N4O2S/c1-5-18-13-24-20(28-18)11-12-23-21(22-6-2)25-14-19(26)16-7-9-17(10-8-16)27-15(3)4/h7-10,13,15,19,26H,5-6,11-12,14H2,1-4H3,(H2,22,23,25)
InChIKeyXIQMKICMWAYFKJ-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.32
Rot. Bonds10

About 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine

1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 109494357) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
PubChem CID109494357
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCc1ncc(CC)s1
InChIInChI=1S/C21H32N4O2S/c1-5-18-13-24-20(28-18)11-12-23-21(22-6-2)25-14-19(26)16-7-9-17(10-8-16)27-15(3)4/h7-10,13,15,19,26H,5-6,11-12,14H2,1-4H3,(H2,22,23,25)
InChIKeyXIQMKICMWAYFKJ-UHFFFAOYSA-N
XLogP3.32
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111511673
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111533271
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 109493831
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 109494067
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-pentylguanidine
CID 109493575
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111531568
1-(4-ethoxybutyl)-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109494279
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109494062
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493605
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 109493467
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533186
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111532902

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine (CID 109494357) is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine is CCN/C(=N\CC(O)c1ccc(OC(C)C)cc1)NCCc1ncc(CC)s1.
What is the InChIKey of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
The InChIKey is XIQMKICMWAYFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-5-18-13-24-20(28-18)11-12-23-21(22-6-2)25-14-19(26)16-7-9-17(10-8-16)27-15(3)4/h7-10,13,15,19,26H,5-6,11-12,14H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine?
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 404.58 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109494357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).