1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

C19H28IN3O2S — CID 111654263

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C19H27N3O2S.HI/c1-4-20-18(22-14-19(3,23)16-9-12-25-13-16)21-10-11-24-17-7-5-15(2)6-8-17;/h5-9,12-13,23H,4,10-11,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyOPLNQPVGUPXJFR-UHFFFAOYSA-N
MW489.42 g/mol
LogP3.52
Rot. Bonds8

About 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111654263) has the molecular formula C19H28IN3O2S and a molecular weight of 489.42 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111654263
Molecular FormulaC19H28IN3O2S
Molecular Weight489.42 g/mol
Exact Mass489.09
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCOc1ccc(C)cc1.I
InChIInChI=1S/C19H27N3O2S.HI/c1-4-20-18(22-14-19(3,23)16-9-12-25-13-16)21-10-11-24-17-7-5-15(2)6-8-17;/h5-9,12-13,23H,4,10-11,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyOPLNQPVGUPXJFR-UHFFFAOYSA-N
XLogP3.52
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.42
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111654238
1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655140
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine
CID 111654648
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111654427
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(5-methoxypentyl)guanidine;hydroiodide
CID 111654085
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277108
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111654901
1-(cyclopropylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111653750
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111653840
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111654976
methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate
CID 111655150
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111654200

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111654263) is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccsc1)NCCOc1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is OPLNQPVGUPXJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S.HI/c1-4-20-18(22-14-19(3,23)16-9-12-25-13-16)21-10-11-24-17-7-5-15(2)6-8-17;/h5-9,12-13,23H,4,10-11,14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 489.42 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111654263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).