4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

C21H33IN4O2 — CID 111959548

IUPAC4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N/C)NCc2ccccc2CN2CCCC2=O)CC1.I
InChIInChI=1S/C21H32N4O2.HI/c1-3-27-19-10-13-24(14-11-19)21(22-2)23-15-17-7-4-5-8-18(17)16-25-12-6-9-20(25)26;/h4-5,7-8,19H,3,6,9-16H2,1-2H3,(H,22,23);1H
InChIKeyHUCACPIYMLAUBT-UHFFFAOYSA-N
MW500.43 g/mol
LogP3.00
Rot. Bonds6

About 4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide

4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111959548) has the molecular formula C21H33IN4O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111959548
Molecular FormulaC21H33IN4O2
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC Name4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
SMILESCCOC1CCN(/C(=N/C)NCc2ccccc2CN2CCCC2=O)CC1.I
InChIInChI=1S/C21H32N4O2.HI/c1-3-27-19-10-13-24(14-11-19)21(22-2)23-15-17-7-4-5-8-18(17)16-25-12-6-9-20(25)26;/h4-5,7-8,19H,3,6,9-16H2,1-2H3,(H,22,23);1H
InChIKeyHUCACPIYMLAUBT-UHFFFAOYSA-N
XLogP3.00
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111152493
N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743811
N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111734309
4-ethoxy-N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958210
4-ethoxy-N-[(2-ethoxyphenyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960028
N-[[2-(tert-butylsulfamoyl)phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958398
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635783
4-ethoxy-N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959798
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-ethoxy-N'-methylpiperidine-1-carboximidamide
CID 111958409
N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489017
1,2-dimethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110914901
N-ethyl-4-methyl-N'-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111209796

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide (CID 111959548) is 4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is CCOC1CCN(/C(=N/C)NCc2ccccc2CN2CCCC2=O)CC1.I.
What is the InChIKey of 4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is HUCACPIYMLAUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.HI/c1-3-27-19-10-13-24(14-11-19)21(22-2)23-15-17-7-4-5-8-18(17)16-25-12-6-9-20(25)26;/h4-5,7-8,19H,3,6,9-16H2,1-2H3,(H,22,23);1H.
What are the key properties of 4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide?
4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 500.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111959548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).