ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

C13H27N5O4S — CID 111062597

IUPACethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCNS(=O)(=O)CC)CC1
InChIInChI=1S/C13H27N5O4S/c1-3-22-13(19)18-9-5-11(6-10-18)17-12(14)15-7-8-16-23(20,21)4-2/h11,16H,3-10H2,1-2H3,(H3,14,15,17)
InChIKeyGTYRMSWYYAIPCA-UHFFFAOYSA-N
MW349.46 g/mol
LogP-0.55
Rot. Bonds7

About ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111062597) has the molecular formula C13H27N5O4S and a molecular weight of 349.46 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111062597
Molecular FormulaC13H27N5O4S
Molecular Weight349.46 g/mol
Exact Mass349.18
IUPAC Nameethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCNS(=O)(=O)CC)CC1
InChIInChI=1S/C13H27N5O4S/c1-3-22-13(19)18-9-5-11(6-10-18)17-12(14)15-7-8-16-23(20,21)4-2/h11,16H,3-10H2,1-2H3,(H3,14,15,17)
InChIKeyGTYRMSWYYAIPCA-UHFFFAOYSA-N
XLogP-0.55
TPSA126.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111067190
ethyl 4-[[N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044619
ethyl 4-[[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111044718
ethyl 4-[[N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111722177
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111804766
ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111071044
ethyl 4-[[N'-(2-benzamidoethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042717
ethyl 4-[[N'-(4-cyclopentylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111814752
ethyl 4-[[N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111060379
ethyl 4-[[N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111085432

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111062597) is ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCNS(=O)(=O)CC)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is GTYRMSWYYAIPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5O4S/c1-3-22-13(19)18-9-5-11(6-10-18)17-12(14)15-7-8-16-23(20,21)4-2/h11,16H,3-10H2,1-2H3,(H3,14,15,17).
What are the key properties of ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 349.46 g/mol, XLogP of -0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111062597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).