1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine

C24H36N4O2S — CID 109420304

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCC1CCCN(C)C1c1ccc(OC)cc1
InChIInChI=1S/C24H36N4O2S/c1-5-25-23(27-17-24(2,29)21-9-7-15-31-21)26-16-19-8-6-14-28(3)22(19)18-10-12-20(30-4)13-11-18/h7,9-13,15,19,22,29H,5-6,8,14,16-17H2,1-4H3,(H2,25,26,27)
InChIKeyWNKYGJNWYLXJLQ-UHFFFAOYSA-N
MW444.65 g/mol
LogP3.60
Rot. Bonds8

About 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine (PubChem CID 109420304) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine
PubChem CID109420304
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCC1CCCN(C)C1c1ccc(OC)cc1
InChIInChI=1S/C24H36N4O2S/c1-5-25-23(27-17-24(2,29)21-9-7-15-31-21)26-16-19-8-6-14-28(3)22(19)18-10-12-20(30-4)13-11-18/h7,9-13,15,19,22,29H,5-6,8,14,16-17H2,1-4H3,(H2,25,26,27)
InChIKeyWNKYGJNWYLXJLQ-UHFFFAOYSA-N
XLogP3.60
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 53.60
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-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 109419804
1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111796465
1-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111796464
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 109478070
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 109420088
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 109420413
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-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 109419970
1-cyclopropyl-3-ethyl-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111790864
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109419447
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 109419288

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine (CID 109420304) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCC1CCCN(C)C1c1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine?
The InChIKey is WNKYGJNWYLXJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2S/c1-5-25-23(27-17-24(2,29)21-9-7-15-31-21)26-16-19-8-6-14-28(3)22(19)18-10-12-20(30-4)13-11-18/h7,9-13,15,19,22,29H,5-6,8,14,16-17H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine has a molecular weight of 444.65 g/mol, XLogP of 3.60, 8 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-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine is sourced from PubChem (CID 109420304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).