1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine

C22H33N3O2S — CID 109419646

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCCOCCc1ccccc1
InChIInChI=1S/C22H33N3O2S/c1-3-23-21(25-18-22(2,26)20-12-9-17-28-20)24-14-7-8-15-27-16-13-19-10-5-4-6-11-19/h4-6,9-12,17,26H,3,7-8,13-16,18H2,1-2H3,(H2,23,24,25)
InChIKeyCBIZOWGDKPTBNW-UHFFFAOYSA-N
MW403.59 g/mol
LogP3.55
Rot. Bonds12

About 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine (PubChem CID 109419646) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine
PubChem CID109419646
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCCOCCc1ccccc1
InChIInChI=1S/C22H33N3O2S/c1-3-23-21(25-18-22(2,26)20-12-9-17-28-20)24-14-7-8-15-27-16-13-19-10-5-4-6-11-19/h4-6,9-12,17,26H,3,7-8,13-16,18H2,1-2H3,(H2,23,24,25)
InChIKeyCBIZOWGDKPTBNW-UHFFFAOYSA-N
XLogP3.55
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 53.55
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'}

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Related Compounds

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 109420424
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 109420628
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 109420187
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111654901
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418706
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-ethyl-3-[4-(2-phenylethoxy)butyl]-2-propylguanidine
CID 111227861
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(4-methylsulfanylbutyl)guanidine
CID 109419542
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420228
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 109420090
1-[3-[4-(dimethylamino)phenyl]propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420601

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine (CID 109419646) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCCCCOCCc1ccccc1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine?
The InChIKey is CBIZOWGDKPTBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-3-23-21(25-18-22(2,26)20-12-9-17-28-20)24-14-7-8-15-27-16-13-19-10-5-4-6-11-19/h4-6,9-12,17,26H,3,7-8,13-16,18H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine has a molecular weight of 403.59 g/mol, XLogP of 3.55, 12 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-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine is sourced from PubChem (CID 109419646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).