methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate

C15H28N4O3 — CID 110037559

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

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

methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 110037559) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID110037559
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Namemethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C15H28N4O3/c1-5-8-16-15(17-11-13(20)18(2)3)19-9-6-12(7-10-19)14(21)22-4/h12H,5-11H2,1-4H3,(H,16,17)
InChIKeyRERNVGITJGYPPG-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

methyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254061
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
methyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111984029
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
CID 112017991
methyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 112018480

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate (CID 110037559) is methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate is CCCN/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-propylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is RERNVGITJGYPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-5-8-16-15(17-11-13(20)18(2)3)19-9-6-12(7-10-19)14(21)22-4/h12H,5-11H2,1-4H3,(H,16,17).
What are the key properties of methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]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 methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-propylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 110037559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).