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

C21H32N4OS2 — CID 109419804

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCC1CCCN(C)C1c1cccs1
InChIInChI=1S/C21H32N4OS2/c1-4-22-20(24-15-21(2,26)18-10-7-13-28-18)23-14-16-8-5-11-25(3)19(16)17-9-6-12-27-17/h6-7,9-10,12-13,16,19,26H,4-5,8,11,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyZUZKIWWHNCDLLT-UHFFFAOYSA-N
MW420.65 g/mol
LogP3.66
Rot. Bonds7

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

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 109419804) has the molecular formula C21H32N4OS2 and a molecular weight of 420.65 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID109419804
Molecular FormulaC21H32N4OS2
Molecular Weight420.65 g/mol
Exact Mass420.20
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCC1CCCN(C)C1c1cccs1
InChIInChI=1S/C21H32N4OS2/c1-4-22-20(24-15-21(2,26)18-10-7-13-28-18)23-14-16-8-5-11-25(3)19(16)17-9-6-12-27-17/h6-7,9-10,12-13,16,19,26H,4-5,8,11,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyZUZKIWWHNCDLLT-UHFFFAOYSA-N
XLogP3.66
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.65
LogP ≤ 53.66
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-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine
CID 109420304
1,3-diethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111464905
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111665895
1-ethyl-2-(furan-2-ylmethyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111665918
2-[(4-cyanophenyl)methyl]-1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666705
1-ethyl-2-[(1-ethylpiperidin-3-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666736
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666269
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418972
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109418671
1-ethyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111666141
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111987185
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 109420088

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (CID 109419804) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCC1CCCN(C)C1c1cccs1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is ZUZKIWWHNCDLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS2/c1-4-22-20(24-15-21(2,26)18-10-7-13-28-18)23-14-16-8-5-11-25(3)19(16)17-9-6-12-27-17/h6-7,9-10,12-13,16,19,26H,4-5,8,11,14-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 420.65 g/mol, XLogP of 3.66, 7 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-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 109419804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).