1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine

C15H27N3OS — CID 111351456

IUPAC1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(O)(CC)CC)NCCc1cccs1
InChIInChI=1S/C15H27N3OS/c1-4-15(19,5-2)12-18-14(16-6-3)17-10-9-13-8-7-11-20-13/h7-8,11,19H,4-6,9-10,12H2,1-3H3,(H2,16,17,18)
InChIKeySTZATZVVEPKPQE-UHFFFAOYSA-N
MW297.47 g/mol
LogP2.40
Rot. Bonds8

About 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine

1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111351456) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111351456
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(O)(CC)CC)NCCc1cccs1
InChIInChI=1S/C15H27N3OS/c1-4-15(19,5-2)12-18-14(16-6-3)17-10-9-13-8-7-11-20-13/h7-8,11,19H,4-6,9-10,12H2,1-3H3,(H2,16,17,18)
InChIKeySTZATZVVEPKPQE-UHFFFAOYSA-N
XLogP2.40
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 52.40
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-2,3-bis(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350617
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111796451
N-[2-[[N-ethyl-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111349875
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349083
4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111349236
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349668
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(3-phenylpropyl)guanidine
CID 111199310
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111964977
1-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111965734
1-ethyl-2-(2-sulfamoylethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351289
1-ethyl-2-(5-methoxypentyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111351434
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111785581

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine (CID 111351456) is 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC(O)(CC)CC)NCCc1cccs1.
What is the InChIKey of 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is STZATZVVEPKPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-4-15(19,5-2)12-18-14(16-6-3)17-10-9-13-8-7-11-20-13/h7-8,11,19H,4-6,9-10,12H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 297.47 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethyl-2-hydroxybutyl)-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111351456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).