ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

C15H28N4O3 — CID 111156211

IUPACethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C15H28N4O3/c1-5-16-15(17-11-13(20)18(3)4)19-9-7-12(8-10-19)14(21)22-6-2/h12H,5-11H2,1-4H3,(H,16,17)
InChIKeyBRRZARKWQSLBAU-UHFFFAOYSA-N
MW312.41 g/mol
LogP0.32
Rot. Bonds5

About ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111156211) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111156211
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Nameethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C15H28N4O3/c1-5-16-15(17-11-13(20)18(3)4)19-9-7-12(8-10-19)14(21)22-6-2/h12H,5-11H2,1-4H3,(H,16,17)
InChIKeyBRRZARKWQSLBAU-UHFFFAOYSA-N
XLogP0.32
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500114
ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111500115
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500122
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111500123
methyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500594
methyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111500595
ethyl 1-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111983779
ethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111983783
ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 112017976
ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 112017977
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 112017990
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 112017991

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate (CID 111156211) is ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is BRRZARKWQSLBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-5-16-15(17-11-13(20)18(3)4)19-9-7-12(8-10-19)14(21)22-6-2/h12H,5-11H2,1-4H3,(H,16,17).
What are the key properties of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111156211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).