ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate

C16H30N4O4 — CID 111328742

IUPACethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(C)C(=O)OC)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C16H30N4O4/c1-5-17-15(18-11-12(3)14(21)23-4)19-13-7-9-20(10-8-13)16(22)24-6-2/h12-13H,5-11H2,1-4H3,(H2,17,18,19)
InChIKeyJTHDFQPRDGTGEN-UHFFFAOYSA-N
MW342.44 g/mol
LogP0.97
Rot. Bonds6

About ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328742) has the molecular formula C16H30N4O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328742
Molecular FormulaC16H30N4O4
Molecular Weight342.44 g/mol
Exact Mass342.23
IUPAC Nameethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\CC(C)C(=O)OC)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C16H30N4O4/c1-5-17-15(18-11-12(3)14(21)23-4)19-13-7-9-20(10-8-13)16(22)24-6-2/h12-13H,5-11H2,1-4H3,(H2,17,18,19)
InChIKeyJTHDFQPRDGTGEN-UHFFFAOYSA-N
XLogP0.97
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.97
H-Bond Donors ≤ 52
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-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111789922
ethyl 4-[[N'-[2-(dimethylamino)-4-methylpentyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328471
ethyl 4-[[N-ethyl-N'-[2-(4-methylphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111788511
ethyl 4-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328441
ethyl 4-[[N'-[2-cyclohexyl-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327652
ethyl 4-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775214
ethyl 4-[[N'-[2-cyclohexyl-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327651
ethyl 4-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111503306
ethyl 4-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327522
ethyl 4-[[N'-[2-(cyclohexylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329714
ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329836
ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111330091

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate (CID 111328742) is ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\CC(C)C(=O)OC)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is JTHDFQPRDGTGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O4/c1-5-17-15(18-11-12(3)14(21)23-4)19-13-7-9-20(10-8-13)16(22)24-6-2/h12-13H,5-11H2,1-4H3,(H2,17,18,19).
What are the key properties of ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 0.97, 6 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-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).