ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate

C17H30N4O3 — CID 110994559

IUPACethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C17H30N4O3/c1-6-24-16(23)14-8-7-9-21(12-14)17(18-10-13(2)3)19-11-15(22)20(4)5/h14H,2,6-12H2,1,3-5H3,(H,18,19)
InChIKeyMZVOOGGOYCRLLI-UHFFFAOYSA-N
MW338.45 g/mol
LogP0.87
Rot. Bonds6

About ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994559) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate
PubChem CID110994559
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Nameethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C17H30N4O3/c1-6-24-16(23)14-8-7-9-21(12-14)17(18-10-13(2)3)19-11-15(22)20(4)5/h14H,2,6-12H2,1,3-5H3,(H,18,19)
InChIKeyMZVOOGGOYCRLLI-UHFFFAOYSA-N
XLogP0.87
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.87
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'}, {'alert_name': 'isolated_alkene', '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-3-carboxylate
CID 111499823
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 111499828
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 111499829
ethyl (3S)-1-[N'-[2-[butyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 109848644
ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110037236
ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110037237
ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110037240
ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-3-carboxylate
CID 110037241
ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110037246
ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-3-carboxylate
CID 110037247
ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110037251
ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110037252

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate (CID 110994559) is ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate is C=C(C)CN/C(=N\CC(=O)N(C)C)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is MZVOOGGOYCRLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-6-24-16(23)14-8-7-9-21(12-14)17(18-10-13(2)3)19-11-15(22)20(4)5/h14H,2,6-12H2,1,3-5H3,(H,18,19).
What are the key properties of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 0.87, 6 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-(2-methylprop-2-enyl)carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).