ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate

C17H31N5O3 — CID 111329836

IUPACethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(=O)N1CCCC1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H31N5O3/c1-3-18-16(19-13-15(23)21-9-5-6-10-21)20-14-7-11-22(12-8-14)17(24)25-4-2/h14H,3-13H2,1-2H3,(H2,18,19,20)
InChIKeyXKTKOQZIJQZQHK-UHFFFAOYSA-N
MW353.47 g/mol
LogP0.78
Rot. Bonds5

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

ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329836) has the molecular formula C17H31N5O3 and a molecular weight of 353.47 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329836
Molecular FormulaC17H31N5O3
Molecular Weight353.47 g/mol
Exact Mass353.24
IUPAC Nameethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(=O)N1CCCC1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C17H31N5O3/c1-3-18-16(19-13-15(23)21-9-5-6-10-21)20-14-7-11-22(12-8-14)17(24)25-4-2/h14H,3-13H2,1-2H3,(H2,18,19,20)
InChIKeyXKTKOQZIJQZQHK-UHFFFAOYSA-N
XLogP0.78
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[N'-[2-(cyclohexylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329714
1-ethyl-3-(4-methylcyclohexyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111256941
ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111330091
ethyl 4-[[N-ethyl-N'-[(1-methylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111765903
ethyl 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081
ethyl 4-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328441
ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838288
ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111830671
ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328742
ethyl 4-[[N'-(3-amino-2,2-dimethyl-3-oxopropyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328854
ethyl 4-[[N'-[2-(tert-butylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111765907
ethyl 4-[(3-oxo-3-piperidin-1-ylpropanoyl)amino]piperidine-1-carboxylate
CID 108942361

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111329836) is ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CC(=O)N1CCCC1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is XKTKOQZIJQZQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O3/c1-3-18-16(19-13-15(23)21-9-5-6-10-21)20-14-7-11-22(12-8-14)17(24)25-4-2/h14H,3-13H2,1-2H3,(H2,18,19,20).
What are the key properties of ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 353.47 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).