1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

C19H26FN3O2S — CID 111655140

IUPAC1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCCOc1ccc(F)cc1
InChIInChI=1S/C19H26FN3O2S/c1-3-21-18(23-14-19(2,24)15-9-12-26-13-15)22-10-4-11-25-17-7-5-16(20)6-8-17/h5-9,12-13,24H,3-4,10-11,14H2,1-2H3,(H2,21,22,23)
InChIKeyDYETUOXAYWHFOU-UHFFFAOYSA-N
MW379.50 g/mol
LogP3.12
Rot. Bonds9

About 1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (PubChem CID 111655140) has the molecular formula C19H26FN3O2S and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
PubChem CID111655140
Molecular FormulaC19H26FN3O2S
Molecular Weight379.50 g/mol
Exact Mass379.17
IUPAC Name1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCCOc1ccc(F)cc1
InChIInChI=1S/C19H26FN3O2S/c1-3-21-18(23-14-19(2,24)15-9-12-26-13-15)22-10-4-11-25-17-7-5-16(20)6-8-17/h5-9,12-13,24H,3-4,10-11,14H2,1-2H3,(H2,21,22,23)
InChIKeyDYETUOXAYWHFOU-UHFFFAOYSA-N
XLogP3.12
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.12
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-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111654238
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-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111654263
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
methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate
CID 111655150
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654972
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111654901
1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655331
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111654991
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655085
1-(cyclopropylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111653750

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (CID 111655140) is 1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1ccsc1)NCCCOc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The InChIKey is DYETUOXAYWHFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2S/c1-3-21-18(23-14-19(2,24)15-9-12-26-13-15)22-10-4-11-25-17-7-5-16(20)6-8-17/h5-9,12-13,24H,3-4,10-11,14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine has a molecular weight of 379.50 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111655140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).