ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C13H27IN4O4S — CID 111328647

IUPACethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCS(C)(=O)=O)CC1.I
InChIInChI=1S/C13H26N4O4S.HI/c1-4-21-13(18)17-8-5-11(6-9-17)16-12(14-2)15-7-10-22(3,19)20;/h11H,4-10H2,1-3H3,(H2,14,15,16);1H
InChIKeyKLAAUPDWTBAHKY-UHFFFAOYSA-N
MW462.35 g/mol
LogP0.43
Rot. Bonds5

About ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328647) has the molecular formula C13H27IN4O4S and a molecular weight of 462.35 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111328647
Molecular FormulaC13H27IN4O4S
Molecular Weight462.35 g/mol
Exact Mass462.08
IUPAC Nameethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCS(C)(=O)=O)CC1.I
InChIInChI=1S/C13H26N4O4S.HI/c1-4-21-13(18)17-8-5-11(6-9-17)16-12(14-2)15-7-10-22(3,19)20;/h11H,4-10H2,1-3H3,(H2,14,15,16);1H
InChIKeyKLAAUPDWTBAHKY-UHFFFAOYSA-N
XLogP0.43
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111785070
ethyl 4-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327291
ethyl 4-[[N-(5-methoxy-5-oxopentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328161
ethyl 4-[[N-[3-(dimethylamino)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328247
ethyl 4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328360
ethyl 4-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329159
ethyl 4-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327488
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329741
ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330207
ethyl 4-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328600

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111328647) is ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCCS(C)(=O)=O)CC1.I.
What is the InChIKey of ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is KLAAUPDWTBAHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O4S.HI/c1-4-21-13(18)17-8-5-11(6-9-17)16-12(14-2)15-7-10-22(3,19)20;/h11H,4-10H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 462.35 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).