4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide

C18H29N3O2S — CID 111152524

IUPAC4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide
SMILESCCN/C(=N\CCS(C)(=O)=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C18H29N3O2S/c1-3-19-18(20-11-14-24(2,22)23)21-12-9-17(10-13-21)15-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3,(H,19,20)
InChIKeyMSTJLBZERVOXRZ-UHFFFAOYSA-N
MW351.52 g/mol
LogP1.95
Rot. Bonds6

About 4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide

4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide (PubChem CID 111152524) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide
PubChem CID111152524
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide
SMILESCCN/C(=N\CCS(C)(=O)=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C18H29N3O2S/c1-3-19-18(20-11-14-24(2,22)23)21-12-9-17(10-13-21)15-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3,(H,19,20)
InChIKeyMSTJLBZERVOXRZ-UHFFFAOYSA-N
XLogP1.95
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.95
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'}

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Related Compounds

4-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]piperidine-1-carboximidamide
CID 111152474
N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111724557
N-[2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111152410
4-benzyl-N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152663
4-benzyl-N'-(cyclopropylmethyl)-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111152565
N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111725107
4-benzyl-N-ethyl-N'-(2-morpholin-4-ylethyl)piperidine-1-carboximidamide
CID 111152726
3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725398
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724928
4-benzyl-N-ethyl-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111152641
4-benzyl-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111152790

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide?
The IUPAC name of 4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide (CID 111152524) is 4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide is CCN/C(=N\CCS(C)(=O)=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide?
The InChIKey is MSTJLBZERVOXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-3-19-18(20-11-14-24(2,22)23)21-12-9-17(10-13-21)15-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3,(H,19,20).
What are the key properties of 4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide?
4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide has a molecular weight of 351.52 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-ethyl-N'-(2-methylsulfonylethyl)piperidine-1-carboximidamide is sourced from PubChem (CID 111152524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).