1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine

C22H32N4OS — CID 111766489

IUPAC1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)NCCc1cccs1
InChIInChI=1S/C22H32N4OS/c1-2-23-22(24-12-9-21-4-3-15-28-21)25-16-18-5-7-19(8-6-18)17-26-13-10-20(27)11-14-26/h3-8,15,20,27H,2,9-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyWBIQFUOACBLSDD-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.00
Rot. Bonds8

About 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine

1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111766489) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111766489
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)NCCc1cccs1
InChIInChI=1S/C22H32N4OS/c1-2-23-22(24-12-9-21-4-3-15-28-21)25-16-18-5-7-19(8-6-18)17-26-13-10-20(27)11-14-26/h3-8,15,20,27H,2,9-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyWBIQFUOACBLSDD-UHFFFAOYSA-N
XLogP3.00
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.00
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'}

Analyze 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349627
1-ethyl-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351158
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111763455
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111766477
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111766652
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111767897
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111767896
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411432
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349647
4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111349236
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111967300
1-ethyl-2-[(4-sulfamoylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349918

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111766489) is 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\Cc1ccc(CN2CCC(O)CC2)cc1)NCCc1cccs1.
What is the InChIKey of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is WBIQFUOACBLSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-2-23-22(24-12-9-21-4-3-15-28-21)25-16-18-5-7-19(8-6-18)17-26-13-10-20(27)11-14-26/h3-8,15,20,27H,2,9-14,16-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 400.59 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111766489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).