1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine

C18H25N3OS — CID 111796451

IUPAC1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CCCc1ccc(O)cc1)NCCc1cccs1
InChIInChI=1S/C18H25N3OS/c1-2-19-18(21-13-11-17-6-4-14-23-17)20-12-3-5-15-7-9-16(22)10-8-15/h4,6-10,14,22H,2-3,5,11-13H2,1H3,(H2,19,20,21)
InChIKeyJVLKTFHXHUTEPZ-UHFFFAOYSA-N
MW331.49 g/mol
LogP3.18
Rot. Bonds8

About 1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine

1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111796451) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111796451
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CCCc1ccc(O)cc1)NCCc1cccs1
InChIInChI=1S/C18H25N3OS/c1-2-19-18(21-13-11-17-6-4-14-23-17)20-12-3-5-15-7-9-16(22)10-8-15/h4,6-10,14,22H,2-3,5,11-13H2,1H3,(H2,19,20,21)
InChIKeyJVLKTFHXHUTEPZ-UHFFFAOYSA-N
XLogP3.18
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-ethyl-2-(5-methoxypentyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111351434
2-[3-(benzenesulfonyl)propyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349410
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351449
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-methoxyethyl)guanidine
CID 111790084
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(3-methoxypropyl)guanidine
CID 111790518
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111351456
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349083
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111348765
1-ethyl-2-[3-(1H-indol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111753354
1-ethyl-2-(2-sulfamoylethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351289
1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350381

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111796451) is 1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CCCc1ccc(O)cc1)NCCc1cccs1.
What is the InChIKey of 1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is JVLKTFHXHUTEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-2-19-18(21-13-11-17-6-4-14-23-17)20-12-3-5-15-7-9-16(22)10-8-15/h4,6-10,14,22H,2-3,5,11-13H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 331.49 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111796451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).