1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine

C16H30N4O2S — CID 109419688

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCN(C)CCOC
InChIInChI=1S/C16H30N4O2S/c1-5-17-15(18-8-9-20(3)10-11-22-4)19-13-16(2,21)14-7-6-12-23-14/h6-7,12,21H,5,8-11,13H2,1-4H3,(H2,17,18,19)
InChIKeyNKKVZNMFXPYQMT-UHFFFAOYSA-N
MW342.51 g/mol
LogP1.09
Rot. Bonds10

About 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine (PubChem CID 109419688) has the molecular formula C16H30N4O2S and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
PubChem CID109419688
Molecular FormulaC16H30N4O2S
Molecular Weight342.51 g/mol
Exact Mass342.21
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCN(C)CCOC
InChIInChI=1S/C16H30N4O2S/c1-5-17-15(18-8-9-20(3)10-11-22-4)19-13-16(2,21)14-7-6-12-23-14/h6-7,12,21H,5,8-11,13H2,1-4H3,(H2,17,18,19)
InChIKeyNKKVZNMFXPYQMT-UHFFFAOYSA-N
XLogP1.09
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(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
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420228
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418706
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-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109418796
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419156
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419155
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 109420090
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine (CID 109419688) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCCN(C)CCOC.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine?
The InChIKey is NKKVZNMFXPYQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2S/c1-5-17-15(18-8-9-20(3)10-11-22-4)19-13-16(2,21)14-7-6-12-23-14/h6-7,12,21H,5,8-11,13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine has a molecular weight of 342.51 g/mol, XLogP of 1.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine is sourced from PubChem (CID 109419688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).