4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide

C22H35IN4O — CID 111152663

IUPAC4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC1)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H34N4O.HI/c1-2-23-22(24-13-10-21(27)25-14-6-7-15-25)26-16-11-20(12-17-26)18-19-8-4-3-5-9-19;/h3-5,8-9,20H,2,6-7,10-18H2,1H3,(H,23,24);1H
InChIKeyXLARHVQIOKAONF-UHFFFAOYSA-N
MW498.45 g/mol
LogP3.54
Rot. Bonds6

About 4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide

4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide (PubChem CID 111152663) has the molecular formula C22H35IN4O and a molecular weight of 498.45 g/mol. Its IUPAC name is 4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
PubChem CID111152663
Molecular FormulaC22H35IN4O
Molecular Weight498.45 g/mol
Exact Mass498.19
IUPAC Name4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC1)N1CCC(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H34N4O.HI/c1-2-23-22(24-13-10-21(27)25-14-6-7-15-25)26-16-11-20(12-17-26)18-19-8-4-3-5-9-19;/h3-5,8-9,20H,2,6-7,10-18H2,1H3,(H,23,24);1H
InChIKeyXLARHVQIOKAONF-UHFFFAOYSA-N
XLogP3.54
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111152410
methyl 1-[N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111977381
4-benzyl-N'-(cyclopropylmethyl)-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111152565
4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide
CID 111152524
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenylpiperazine-1-carboximidamide
CID 110961443
4-benzyl-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111152790
N-ethyl-4-methyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111211580
4-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]piperidine-1-carboximidamide
CID 111152474
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111725514
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152641
(3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111977854
2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111152485

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide (CID 111152663) is 4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCC(=O)N1CCCC1)N1CCC(Cc2ccccc2)CC1.I.
What is the InChIKey of 4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide?
The InChIKey is XLARHVQIOKAONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O.HI/c1-2-23-22(24-13-10-21(27)25-14-6-7-15-25)26-16-11-20(12-17-26)18-19-8-4-3-5-9-19;/h3-5,8-9,20H,2,6-7,10-18H2,1H3,(H,23,24);1H.
What are the key properties of 4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide?
4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 498.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111152663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).