ethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C17H33N5O4S — CID 111785070

IUPACethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCS(=O)(=O)NCC2CCC2)CC1
InChIInChI=1S/C17H33N5O4S/c1-3-26-17(23)22-10-7-15(8-11-22)21-16(18-2)19-9-12-27(24,25)20-13-14-5-4-6-14/h14-15,20H,3-13H2,1-2H3,(H2,18,19,21)
InChIKeyRDBXNHRIEWOCBZ-UHFFFAOYSA-N
MW403.55 g/mol
LogP0.49
Rot. Bonds8

About ethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111785070) has the molecular formula C17H33N5O4S and a molecular weight of 403.55 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111785070
Molecular FormulaC17H33N5O4S
Molecular Weight403.55 g/mol
Exact Mass403.23
IUPAC Nameethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCS(=O)(=O)NCC2CCC2)CC1
InChIInChI=1S/C17H33N5O4S/c1-3-26-17(23)22-10-7-15(8-11-22)21-16(18-2)19-9-12-27(24,25)20-13-14-5-4-6-14/h14-15,20H,3-13H2,1-2H3,(H2,18,19,21)
InChIKeyRDBXNHRIEWOCBZ-UHFFFAOYSA-N
XLogP0.49
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328647
ethyl 4-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327488
ethyl 4-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327224
ethyl 4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328360
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327625
ethyl 4-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329159
ethyl 4-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327682
ethyl 4-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327291
ethyl 4-[[N-[2-(2-methoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327660
ethyl 4-[[N-[3-(dimethylamino)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328247

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111785070) is ethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCCS(=O)(=O)NCC2CCC2)CC1.
What is the InChIKey of ethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is RDBXNHRIEWOCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O4S/c1-3-26-17(23)22-10-7-15(8-11-22)21-16(18-2)19-9-12-27(24,25)20-13-14-5-4-6-14/h14-15,20H,3-13H2,1-2H3,(H2,18,19,21).
What are the key properties of ethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111785070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).