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

C15H30N4O4S — CID 111328736

IUPACethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCCS(C)(=O)=O)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C15H30N4O4S/c1-4-16-14(17-9-6-12-24(3,21)22)18-13-7-10-19(11-8-13)15(20)23-5-2/h13H,4-12H2,1-3H3,(H2,16,17,18)
InChIKeyXWKRDOWANCWYDC-UHFFFAOYSA-N
MW362.50 g/mol
LogP0.60
Rot. Bonds7

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

ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328736) has the molecular formula C15H30N4O4S and a molecular weight of 362.50 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328736
Molecular FormulaC15H30N4O4S
Molecular Weight362.50 g/mol
Exact Mass362.20
IUPAC Nameethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CCCS(C)(=O)=O)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C15H30N4O4S/c1-4-16-14(17-9-6-12-24(3,21)22)18-13-7-10-19(11-8-13)15(20)23-5-2/h13H,4-12H2,1-3H3,(H2,16,17,18)
InChIKeyXWKRDOWANCWYDC-UHFFFAOYSA-N
XLogP0.60
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 50.60
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328494
ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111067190
ethyl 4-[[N'-(2-tert-butylsulfonylethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111830625
ethyl 4-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775214
ethyl 4-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327522
ethyl 4-[[N'-[4-(3,5-dimethylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327684
ethyl 4-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327553
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162746
ethyl 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081
ethyl 4-[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162745
ethyl 4-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328441
ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328647

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111328736) is ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CCCS(C)(=O)=O)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is XWKRDOWANCWYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O4S/c1-4-16-14(17-9-6-12-24(3,21)22)18-13-7-10-19(11-8-13)15(20)23-5-2/h13H,4-12H2,1-3H3,(H2,16,17,18).
What are the key properties of ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 362.50 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).