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

C18H27IN4OS — CID 111875782

IUPAC1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)c1ccccc1)NCCc1csc(C)n1.I
InChIInChI=1S/C18H26N4OS.HI/c1-4-19-18(20-11-10-16-13-24-14(2)22-16)21-12-17(23-3)15-8-6-5-7-9-15;/h5-9,13,17H,4,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyNYVUOUXKJSWVCQ-UHFFFAOYSA-N
MW474.41 g/mol
LogP3.55
Rot. Bonds8

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

1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111875782) has the molecular formula C18H27IN4OS and a molecular weight of 474.41 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111875782
Molecular FormulaC18H27IN4OS
Molecular Weight474.41 g/mol
Exact Mass474.10
IUPAC Name1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)c1ccccc1)NCCc1csc(C)n1.I
InChIInChI=1S/C18H26N4OS.HI/c1-4-19-18(20-11-10-16-13-24-14(2)22-16)21-12-17(23-3)15-8-6-5-7-9-15;/h5-9,13,17H,4,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyNYVUOUXKJSWVCQ-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111343228
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide
CID 111367986
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111343229
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326023
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111711395
3-ethyl-2-(2-methoxy-2-phenylethyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421375
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933606
2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934280
2-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933279
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342674
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111998771

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111875782) is 1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(OC)c1ccccc1)NCCc1csc(C)n1.I.
What is the InChIKey of 1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is NYVUOUXKJSWVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS.HI/c1-4-19-18(20-11-10-16-13-24-14(2)22-16)21-12-17(23-3)15-8-6-5-7-9-15;/h5-9,13,17H,4,10-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 474.41 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111875782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).