4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide

C21H36N4OS — CID 111960275

IUPAC4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCCN(Cc2cccs2)C1)N1CCC(OCC)CC1
InChIInChI=1S/C21H36N4OS/c1-3-22-21(25-12-9-19(10-13-25)26-4-2)23-15-18-7-5-11-24(16-18)17-20-8-6-14-27-20/h6,8,14,18-19H,3-5,7,9-13,15-17H2,1-2H3,(H,22,23)
InChIKeyGMIAFIYFXKWYST-UHFFFAOYSA-N
MW392.61 g/mol
LogP3.43
Rot. Bonds7

About 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide

4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide (PubChem CID 111960275) has the molecular formula C21H36N4OS and a molecular weight of 392.61 g/mol. Its IUPAC name is 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide
PubChem CID111960275
Molecular FormulaC21H36N4OS
Molecular Weight392.61 g/mol
Exact Mass392.26
IUPAC Name4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCCN(Cc2cccs2)C1)N1CCC(OCC)CC1
InChIInChI=1S/C21H36N4OS/c1-3-22-21(25-12-9-19(10-13-25)26-4-2)23-15-18-7-5-11-24(16-18)17-20-8-6-14-27-20/h6,8,14,18-19H,3-5,7,9-13,15-17H2,1-2H3,(H,22,23)
InChIKeyGMIAFIYFXKWYST-UHFFFAOYSA-N
XLogP3.43
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111960274
N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955429
methyl 1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253932
tert-butyl N-[1-[N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730803
1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111000857
1-ethyl-3-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111124522
N-ethyl-3-(methoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736932
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111747494
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 109385084
1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111178615
3-(methoxymethyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111736379
1-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084344

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide?
The IUPAC name of 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide (CID 111960275) is 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide is CCN/C(=N\CC1CCCN(Cc2cccs2)C1)N1CCC(OCC)CC1.
What is the InChIKey of 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide?
The InChIKey is GMIAFIYFXKWYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4OS/c1-3-22-21(25-12-9-19(10-13-25)26-4-2)23-15-18-7-5-11-24(16-18)17-20-8-6-14-27-20/h6,8,14,18-19H,3-5,7,9-13,15-17H2,1-2H3,(H,22,23).
What are the key properties of 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide?
4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide has a molecular weight of 392.61 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111960275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).