1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine

C20H29N3O2S — CID 111654648

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCCCOc1ccccc1
InChIInChI=1S/C20H29N3O2S/c1-3-21-19(23-16-20(2,24)17-11-14-26-15-17)22-12-7-8-13-25-18-9-5-4-6-10-18/h4-6,9-11,14-15,24H,3,7-8,12-13,16H2,1-2H3,(H2,21,22,23)
InChIKeyWXPPKELOWBTFEM-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.37
Rot. Bonds10

About 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine (PubChem CID 111654648) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine
PubChem CID111654648
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCCCOc1ccccc1
InChIInChI=1S/C20H29N3O2S/c1-3-21-19(23-16-20(2,24)17-11-14-26-15-17)22-12-7-8-13-25-18-9-5-4-6-10-18/h4-6,9-11,14-15,24H,3,7-8,12-13,16H2,1-2H3,(H2,21,22,23)
InChIKeyWXPPKELOWBTFEM-UHFFFAOYSA-N
XLogP3.37
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.37
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-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-(5-methoxypentyl)guanidine;hydroiodide
CID 111654085
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111654427
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-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111654263
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-phenylethyl)guanidine
CID 111654976
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111654200
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-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111654205
1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655331
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-(4-phenoxybutyl)guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine (CID 111654648) is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine is CCN/C(=N\CC(C)(O)c1ccsc1)NCCCCOc1ccccc1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine?
The InChIKey is WXPPKELOWBTFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-3-21-19(23-16-20(2,24)17-11-14-26-15-17)22-12-7-8-13-25-18-9-5-4-6-10-18/h4-6,9-11,14-15,24H,3,7-8,12-13,16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine has a molecular weight of 375.54 g/mol, XLogP of 3.37, 10 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-(4-phenoxybutyl)guanidine is sourced from PubChem (CID 111654648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).