2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide

C19H28IN3O3S — CID 111331043

IUPAC2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC(C)c1cccs1.I
InChIInChI=1S/C19H27N3O3S.HI/c1-5-20-19(22-13(2)18-7-6-10-26-18)21-12-16(23)15-11-14(24-3)8-9-17(15)25-4;/h6-11,13,16,23H,5,12H2,1-4H3,(H2,20,21,22);1H
InChIKeyOELMWWSRYYIFIN-UHFFFAOYSA-N
MW505.42 g/mol
LogP3.73
Rot. Bonds8

About 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111331043) has the molecular formula C19H28IN3O3S and a molecular weight of 505.42 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111331043
Molecular FormulaC19H28IN3O3S
Molecular Weight505.42 g/mol
Exact Mass505.09
IUPAC Name2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC(C)c1cccs1.I
InChIInChI=1S/C19H27N3O3S.HI/c1-5-20-19(22-13(2)18-7-6-10-26-18)21-12-16(23)15-11-14(24-3)8-9-17(15)25-4;/h6-11,13,16,23H,5,12H2,1-4H3,(H2,20,21,22);1H
InChIKeyOELMWWSRYYIFIN-UHFFFAOYSA-N
XLogP3.73
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.42
LogP ≤ 53.73
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,5-dimethoxyphenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111378326
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111981369
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386362
1-[1-(4-chlorophenyl)ethyl]-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111319799
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111378401
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111226828
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111324112
1-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111149521
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111988238
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111378337
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111988074
1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]guanidine
CID 111386403

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111331043) is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1cc(OC)ccc1OC)NC(C)c1cccs1.I.
What is the InChIKey of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is OELMWWSRYYIFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S.HI/c1-5-20-19(22-13(2)18-7-6-10-26-18)21-12-16(23)15-11-14(24-3)8-9-17(15)25-4;/h6-11,13,16,23H,5,12H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 505.42 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111331043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).