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

C21H37IN4OS — CID 111960274

IUPAC4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCN(Cc2cccs2)C1)N1CCC(OCC)CC1.I
InChIInChI=1S/C21H36N4OS.HI/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);1H
InChIKeyDOIPXDWBQGZVJZ-UHFFFAOYSA-N
MW520.53 g/mol
LogP4.04
Rot. Bonds7

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

4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111960274) has the molecular formula C21H37IN4OS and a molecular weight of 520.53 g/mol. Its IUPAC name is 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111960274
Molecular FormulaC21H37IN4OS
Molecular Weight520.53 g/mol
Exact Mass520.17
IUPAC Name4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCCN(Cc2cccs2)C1)N1CCC(OCC)CC1.I
InChIInChI=1S/C21H36N4OS.HI/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);1H
InChIKeyDOIPXDWBQGZVJZ-UHFFFAOYSA-N
XLogP4.04
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 54.04
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'}, {'alert_name': 'iodine', '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
CID 111960275
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-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
1-ethyl-3-(3-methylbutan-2-yl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111000857
1-ethyl-2-(2-methylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111178615
1-propan-2-yl-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084344
N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 75534650
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959752
1-(2-thiophen-2-ylethyl)-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111084350

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;hydroiodide?
The IUPAC name of 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111960274) is 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCCN(Cc2cccs2)C1)N1CCC(OCC)CC1.I.
What is the InChIKey of 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is DOIPXDWBQGZVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4OS.HI/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);1H.
What are the key properties of 4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide?
4-ethoxy-N-ethyl-N'-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 520.53 g/mol, XLogP of 4.04, 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;hydroiodide is sourced from PubChem (CID 111960274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).