methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate

C16H28N4O3 — CID 111253663

IUPACmethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C16H28N4O3/c1-12(2)10-17-16(18-11-14(21)19(3)4)20-8-6-13(7-9-20)15(22)23-5/h13H,1,6-11H2,2-5H3,(H,17,18)
InChIKeyXZKLLCIMSCIEEW-UHFFFAOYSA-N
MW324.43 g/mol
LogP0.48
Rot. Bonds5

About methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253663) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID111253663
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Namemethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate
SMILESC=C(C)CN/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C16H28N4O3/c1-12(2)10-17-16(18-11-14(21)19(3)4)20-8-6-13(7-9-20)15(22)23-5/h13H,1,6-11H2,2-5H3,(H,17,18)
InChIKeyXZKLLCIMSCIEEW-UHFFFAOYSA-N
XLogP0.48
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 50.48
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'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110037358
ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 110037359
ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110037364
ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate
CID 110037365
ethyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 110037371
methyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110037546
methyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 110037547
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110037550
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 110037551
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110037558
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate
CID 110037559
methyl 1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 110037564

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate (CID 111253663) is methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate is C=C(C)CN/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is XZKLLCIMSCIEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-12(2)10-17-16(18-11-14(21)19(3)4)20-8-6-13(7-9-20)15(22)23-5/h13H,1,6-11H2,2-5H3,(H,17,18).
What are the key properties of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 324.43 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylprop-2-enyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).