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

C18H32N4OS — CID 109419970

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCN1CCCC(C)C1
InChIInChI=1S/C18H32N4OS/c1-4-19-17(20-9-11-22-10-5-7-15(2)13-22)21-14-18(3,23)16-8-6-12-24-16/h6,8,12,15,23H,4-5,7,9-11,13-14H2,1-3H3,(H2,19,20,21)
InChIKeyJGRYHQQWJVAVMW-UHFFFAOYSA-N
MW352.55 g/mol
LogP2.24
Rot. Bonds7

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

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine (PubChem CID 109419970) has the molecular formula C18H32N4OS and a molecular weight of 352.55 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
PubChem CID109419970
Molecular FormulaC18H32N4OS
Molecular Weight352.55 g/mol
Exact Mass352.23
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCN1CCCC(C)C1
InChIInChI=1S/C18H32N4OS/c1-4-19-17(20-9-11-22-10-5-7-15(2)13-22)21-14-18(3,23)16-8-6-12-24-16/h6,8,12,15,23H,4-5,7,9-11,13-14H2,1-3H3,(H2,19,20,21)
InChIKeyJGRYHQQWJVAVMW-UHFFFAOYSA-N
XLogP2.24
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109419447
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420474
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 109420466
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419309
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine
CID 109420092
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111610914
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 109419804
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418972
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111672243
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 109420091
1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893711
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419156

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine (CID 109419970) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCCN1CCCC(C)C1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
The InChIKey is JGRYHQQWJVAVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4OS/c1-4-19-17(20-9-11-22-10-5-7-15(2)13-22)21-14-18(3,23)16-8-6-12-24-16/h6,8,12,15,23H,4-5,7,9-11,13-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine has a molecular weight of 352.55 g/mol, XLogP of 2.24, 7 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-methylpiperidin-1-yl)ethyl]guanidine is sourced from PubChem (CID 109419970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).