ethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate

C18H22N4O3 — CID 42111049

IUPACethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(c2nccn2-c2ccc(C)cc2)CC1
InChIInChI=1S/C18H22N4O3/c1-3-25-17(24)16(23)20-10-12-21(13-11-20)18-19-8-9-22(18)15-6-4-14(2)5-7-15/h4-9H,3,10-13H2,1-2H3
InChIKeyFIBFJTPVKJNLRN-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.39
Rot. Bonds3

About ethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate

ethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate (PubChem CID 42111049) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate
PubChem CID42111049
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(c2nccn2-c2ccc(C)cc2)CC1
InChIInChI=1S/C18H22N4O3/c1-3-25-17(24)16(23)20-10-12-21(13-11-20)18-19-8-9-22(18)15-6-4-14(2)5-7-15/h4-9H,3,10-13H2,1-2H3
InChIKeyFIBFJTPVKJNLRN-UHFFFAOYSA-N
XLogP1.39
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate (CID 42111049) is ethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCN(c2nccn2-c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate?
The InChIKey is FIBFJTPVKJNLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-25-17(24)16(23)20-10-12-21(13-11-20)18-19-8-9-22(18)15-6-4-14(2)5-7-15/h4-9H,3,10-13H2,1-2H3.
What are the key properties of ethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate?
ethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate has a molecular weight of 342.40 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-(4-methylphenyl)imidazol-2-yl]piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 42111049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).