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

C20H36N4OS — CID 109420466

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCCN1CCCCC1C
InChIInChI=1S/C20H36N4OS/c1-4-21-19(23-16-20(3,25)18-11-9-15-26-18)22-12-6-8-14-24-13-7-5-10-17(24)2/h9,11,15,17,25H,4-8,10,12-14,16H2,1-3H3,(H2,21,22,23)
InChIKeyJRNFCPVCSMFYAJ-UHFFFAOYSA-N
MW380.60 g/mol
LogP3.17
Rot. Bonds9

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

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 109420466) has the molecular formula C20H36N4OS and a molecular weight of 380.60 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
PubChem CID109420466
Molecular FormulaC20H36N4OS
Molecular Weight380.60 g/mol
Exact Mass380.26
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCCN1CCCCC1C
InChIInChI=1S/C20H36N4OS/c1-4-21-19(23-16-20(3,25)18-11-9-15-26-18)22-12-6-8-14-24-13-7-5-10-17(24)2/h9,11,15,17,25H,4-8,10,12-14,16H2,1-3H3,(H2,21,22,23)
InChIKeyJRNFCPVCSMFYAJ-UHFFFAOYSA-N
XLogP3.17
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.60
LogP ≤ 53.17
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-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 109419447
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-methylpiperidin-1-yl)ethyl]guanidine
CID 109419970
1-ethyl-2-(2-methyl-2-thiophen-2-ylpropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111582786
1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420377
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 109420628
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-(4-methylsulfanylbutyl)guanidine
CID 109419542
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420228
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419156
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420474

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine (CID 109420466) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine is CCN/C(=N\CC(C)(O)c1cccs1)NCCCCN1CCCCC1C.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is JRNFCPVCSMFYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4OS/c1-4-21-19(23-16-20(3,25)18-11-9-15-26-18)22-12-6-8-14-24-13-7-5-10-17(24)2/h9,11,15,17,25H,4-8,10,12-14,16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 380.60 g/mol, XLogP of 3.17, 9 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-[4-(2-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 109420466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).