1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine

C17H31N3O2S — CID 109420090

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCOCCC(C)C
InChIInChI=1S/C17H31N3O2S/c1-5-18-16(19-9-11-22-10-8-14(2)3)20-13-17(4,21)15-7-6-12-23-15/h6-7,12,14,21H,5,8-11,13H2,1-4H3,(H2,18,19,20)
InChIKeyUMVBSQJLYNHSOJ-UHFFFAOYSA-N
MW341.52 g/mol
LogP2.57
Rot. Bonds10

About 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine (PubChem CID 109420090) has the molecular formula C17H31N3O2S and a molecular weight of 341.52 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
PubChem CID109420090
Molecular FormulaC17H31N3O2S
Molecular Weight341.52 g/mol
Exact Mass341.21
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCOCCC(C)C
InChIInChI=1S/C17H31N3O2S/c1-5-18-16(19-9-11-22-10-8-14(2)3)20-13-17(4,21)15-7-6-12-23-15/h6-7,12,14,21H,5,8-11,13H2,1-4H3,(H2,18,19,20)
InChIKeyUMVBSQJLYNHSOJ-UHFFFAOYSA-N
XLogP2.57
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 52.57
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-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418706
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418652
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 109420628
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419382
methyl 3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanoate
CID 109419694
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 109419600
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine
CID 109419646
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419270
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 109419688
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420078

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine (CID 109420090) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCCOCCC(C)C.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine?
The InChIKey is UMVBSQJLYNHSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2S/c1-5-18-16(19-9-11-22-10-8-14(2)3)20-13-17(4,21)15-7-6-12-23-15/h6-7,12,14,21H,5,8-11,13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine has a molecular weight of 341.52 g/mol, XLogP of 2.57, 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-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine is sourced from PubChem (CID 109420090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).