ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

C19H30N4O3S — CID 111785153

IUPACethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCS(=O)c1ccccc1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H30N4O3S/c1-3-20-18(21-12-15-27(25)17-8-6-5-7-9-17)22-16-10-13-23(14-11-16)19(24)26-4-2/h5-9,16H,3-4,10-15H2,1-2H3,(H2,20,21,22)
InChIKeyZYMMLXHKMMRRHB-UHFFFAOYSA-N
MW394.54 g/mol
LogP1.97
Rot. Bonds7

About ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111785153) has the molecular formula C19H30N4O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111785153
Molecular FormulaC19H30N4O3S
Molecular Weight394.54 g/mol
Exact Mass394.20
IUPAC Nameethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCS(=O)c1ccccc1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C19H30N4O3S/c1-3-20-18(21-12-15-27(25)17-8-6-5-7-9-17)22-16-10-13-23(14-11-16)19(24)26-4-2/h5-9,16H,3-4,10-15H2,1-2H3,(H2,20,21,22)
InChIKeyZYMMLXHKMMRRHB-UHFFFAOYSA-N
XLogP1.97
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.97
H-Bond Donors ≤ 52
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

ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111809840
ethyl 4-[[N-[2-(benzenesulfinyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785132
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329156
ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111964894
ethyl 4-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329323
ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328058
ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327560
ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328215
ethyl 4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328040
ethyl 4-[[N-ethyl-N'-(naphthalen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327607

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111785153) is ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CCS(=O)c1ccccc1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is ZYMMLXHKMMRRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S/c1-3-20-18(21-12-15-27(25)17-8-6-5-7-9-17)22-16-10-13-23(14-11-16)19(24)26-4-2/h5-9,16H,3-4,10-15H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 394.54 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111785153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).