1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide

C18H27IN4OS — CID 111216790

IUPAC1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCc1csc(CC)n1.I
InChIInChI=1S/C18H26N4OS.HI/c1-4-17-22-15(13-24-17)10-11-20-18(19-5-2)21-12-14-8-6-7-9-16(14)23-3;/h6-9,13H,4-5,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyWKAYFLGBTQUVMH-UHFFFAOYSA-N
MW474.41 g/mol
LogP3.63
Rot. Bonds8

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

1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111216790) has the molecular formula C18H27IN4OS and a molecular weight of 474.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111216790
Molecular FormulaC18H27IN4OS
Molecular Weight474.41 g/mol
Exact Mass474.10
IUPAC Name1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCc1csc(CC)n1.I
InChIInChI=1S/C18H26N4OS.HI/c1-4-17-22-15(13-24-17)10-11-20-18(19-5-2)21-12-14-8-6-7-9-16(14)23-3;/h6-9,13H,4-5,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyWKAYFLGBTQUVMH-UHFFFAOYSA-N
XLogP3.63
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339587
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine
CID 111265709
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111218168
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850723
1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111690906
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260214
1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216606
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217858
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111836327
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111244445
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615408
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111832548

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111216790) is 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC)NCCc1csc(CC)n1.I.
What is the InChIKey of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is WKAYFLGBTQUVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS.HI/c1-4-17-22-15(13-24-17)10-11-20-18(19-5-2)21-12-14-8-6-7-9-16(14)23-3;/h6-9,13H,4-5,10-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 474.41 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111216790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).