ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate

C13H26N4O4S — CID 111067190

IUPACethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H26N4O4S/c1-3-21-13(18)17-8-5-11(6-9-17)16-12(14)15-7-4-10-22(2,19)20/h11H,3-10H2,1-2H3,(H3,14,15,16)
InChIKeyVCARRVFEWLJGFS-UHFFFAOYSA-N
MW334.44 g/mol
LogP-0.05
Rot. Bonds6

About ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111067190) has the molecular formula C13H26N4O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111067190
Molecular FormulaC13H26N4O4S
Molecular Weight334.44 g/mol
Exact Mass334.17
IUPAC Nameethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCS(C)(=O)=O)CC1
InChIInChI=1S/C13H26N4O4S/c1-3-21-13(18)17-8-5-11(6-9-17)16-12(14)15-7-4-10-22(2,19)20/h11H,3-10H2,1-2H3,(H3,14,15,16)
InChIKeyVCARRVFEWLJGFS-UHFFFAOYSA-N
XLogP-0.05
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
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-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328736
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111062597
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'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111059784
ethyl 4-[[N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111722177
ethyl 4-[[N'-(2-thiomorpholin-4-ylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111804766
ethyl 4-[[N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111057543
ethyl 4-[[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111044718
ethyl 4-[[N'-[3-(butan-2-ylamino)-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111073366
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111067190) is ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCCS(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is VCARRVFEWLJGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O4S/c1-3-21-13(18)17-8-5-11(6-9-17)16-12(14)15-7-4-10-22(2,19)20/h11H,3-10H2,1-2H3,(H3,14,15,16).
What are the key properties of ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 334.44 g/mol, XLogP of -0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111067190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).