ethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate

C15H23N3O3 — CID 56724025

IUPACethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(Cn2ccnc2CC)CC1
InChIInChI=1S/C15H23N3O3/c1-3-13-16-7-10-18(13)11-12-5-8-17(9-6-12)14(19)15(20)21-4-2/h7,10,12H,3-6,8-9,11H2,1-2H3
InChIKeyFJPXYDOMSULAFE-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.25
Rot. Bonds4

About ethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate

ethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate (PubChem CID 56724025) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is ethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate
PubChem CID56724025
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nameethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(Cn2ccnc2CC)CC1
InChIInChI=1S/C15H23N3O3/c1-3-13-16-7-10-18(13)11-12-5-8-17(9-6-12)14(19)15(20)21-4-2/h7,10,12H,3-6,8-9,11H2,1-2H3
InChIKeyFJPXYDOMSULAFE-UHFFFAOYSA-N
XLogP1.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate (CID 56724025) is ethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCC(Cn2ccnc2CC)CC1.
What is the InChIKey of ethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate?
The InChIKey is FJPXYDOMSULAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-13-16-7-10-18(13)11-12-5-8-17(9-6-12)14(19)15(20)21-4-2/h7,10,12H,3-6,8-9,11H2,1-2H3.
What are the key properties of ethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate?
ethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate has a molecular weight of 293.37 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 56724025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).