ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate

C17H22N2O4 — CID 58032917

IUPACethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C17H22N2O4/c1-3-23-16(21)12-15(20)18-8-10-19(11-9-18)17(22)14-7-5-4-6-13(14)2/h4-7H,3,8-12H2,1-2H3
InChIKeyZUNYREPHCLHWJF-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.23
Rot. Bonds4

About ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate

ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate (PubChem CID 58032917) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate
PubChem CID58032917
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCN(C(=O)c2ccccc2C)CC1
InChIInChI=1S/C17H22N2O4/c1-3-23-16(21)12-15(20)18-8-10-19(11-9-18)17(22)14-7-5-4-6-13(14)2/h4-7H,3,8-12H2,1-2H3
InChIKeyZUNYREPHCLHWJF-UHFFFAOYSA-N
XLogP1.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365357
3,3,3-trifluoro-1-[4-(2-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 51099278
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
ethyl 4-[1-(2-methylbenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 3152307
ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533352
ethyl 4-[4-(2-methylbenzoyl)piperazin-1-yl]benzoate
CID 113079812
2-ethyl-1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365362
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
ethyl 4-(2-fluoro-3-methylbenzoyl)piperazine-1-carboxylate
CID 80710422
[4-(1-aminobutan-2-yl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 63337883

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate (CID 58032917) is ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate is CCOC(=O)CC(=O)N1CCN(C(=O)c2ccccc2C)CC1.
What is the InChIKey of ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate?
The InChIKey is ZUNYREPHCLHWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-23-16(21)12-15(20)18-8-10-19(11-9-18)17(22)14-7-5-4-6-13(14)2/h4-7H,3,8-12H2,1-2H3.
What are the key properties of ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate?
ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate has a molecular weight of 318.37 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-methylbenzoyl)piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 58032917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).