1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C19H28IN3OS — CID 111990672

IUPAC1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NCC(C)c1ccsc1.I
InChIInChI=1S/C19H27N3OS.HI/c1-3-20-19(21-12-15(2)17-9-10-24-14-17)22-13-18(23)11-16-7-5-4-6-8-16;/h4-10,14-15,18,23H,3,11-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyWPLMRGBRZLDLSG-UHFFFAOYSA-N
MW473.42 g/mol
LogP3.63
Rot. Bonds8

About 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111990672) has the molecular formula C19H28IN3OS and a molecular weight of 473.42 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111990672
Molecular FormulaC19H28IN3OS
Molecular Weight473.42 g/mol
Exact Mass473.10
IUPAC Name1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NCC(C)c1ccsc1.I
InChIInChI=1S/C19H27N3OS.HI/c1-3-20-19(21-12-15(2)17-9-10-24-14-17)22-13-18(23)11-16-7-5-4-6-8-16;/h4-10,14-15,18,23H,3,11-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyWPLMRGBRZLDLSG-UHFFFAOYSA-N
XLogP3.63
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111704629
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111990686
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111247920
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704153
N-ethyl-3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111704127
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703249
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703527
1-ethyl-2-[(1-hydroxycyclohexyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111988778
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704063
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704837
2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111988628

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111990672) is 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)Cc1ccccc1)NCC(C)c1ccsc1.I.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is WPLMRGBRZLDLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS.HI/c1-3-20-19(21-12-15(2)17-9-10-24-14-17)22-13-18(23)11-16-7-5-4-6-8-16;/h4-10,14-15,18,23H,3,11-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 473.42 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111990672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).