ethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate

C16H21ClN2O3 — CID 24716315

IUPACethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ccc(Cl)cc2C)C(=O)C1C
InChIInChI=1S/C16H21ClN2O3/c1-4-22-15(20)10-18-7-8-19(16(21)12(18)3)14-6-5-13(17)9-11(14)2/h5-6,9,12H,4,7-8,10H2,1-3H3
InChIKeySZFPIXCVAAYBNY-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.25
Rot. Bonds4

About ethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate

ethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate (PubChem CID 24716315) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is ethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
PubChem CID24716315
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Nameethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ccc(Cl)cc2C)C(=O)C1C
InChIInChI=1S/C16H21ClN2O3/c1-4-22-15(20)10-18-7-8-19(16(21)12(18)3)14-6-5-13(17)9-11(14)2/h5-6,9,12H,4,7-8,10H2,1-3H3
InChIKeySZFPIXCVAAYBNY-UHFFFAOYSA-N
XLogP2.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate (CID 24716315) is ethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2ccc(Cl)cc2C)C(=O)C1C.
What is the InChIKey of ethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate?
The InChIKey is SZFPIXCVAAYBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-4-22-15(20)10-18-7-8-19(16(21)12(18)3)14-6-5-13(17)9-11(14)2/h5-6,9,12H,4,7-8,10H2,1-3H3.
What are the key properties of ethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate?
ethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate has a molecular weight of 324.81 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chloro-2-methylphenyl)-2-methyl-3-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 24716315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).