1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine

C18H25N3OS — CID 111654976

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCc1ccccc1
InChIInChI=1S/C18H25N3OS/c1-3-19-17(20-11-9-15-7-5-4-6-8-15)21-14-18(2,22)16-10-12-23-13-16/h4-8,10,12-13,22H,3,9,11,14H2,1-2H3,(H2,19,20,21)
InChIKeyFDMVIFWUAGFWMR-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.75
Rot. Bonds7

About 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine (PubChem CID 111654976) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine
PubChem CID111654976
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCc1ccccc1
InChIInChI=1S/C18H25N3OS/c1-3-19-17(20-11-9-15-7-5-4-6-8-15)21-14-18(2,22)16-10-12-23-13-16/h4-8,10,12-13,22H,3,9,11,14H2,1-2H3,(H2,19,20,21)
InChIKeyFDMVIFWUAGFWMR-UHFFFAOYSA-N
XLogP2.75
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.75
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'}

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Related Compounds

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111654901
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111654200
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655284
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-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 109420187
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111654417
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111653837
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111654980
1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111135395
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111653840
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654972

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine (CID 111654976) is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine is CCN/C(=N\CC(C)(O)c1ccsc1)NCCc1ccccc1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine?
The InChIKey is FDMVIFWUAGFWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-3-19-17(20-11-9-15-7-5-4-6-8-15)21-14-18(2,22)16-10-12-23-13-16/h4-8,10,12-13,22H,3,9,11,14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine has a molecular weight of 331.49 g/mol, XLogP of 2.75, 7 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-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111654976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).