4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one

C14H16Cl2N2O2 — CID 63606819

IUPAC4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2N2O2/c1-14(2)13(20)17-5-6-18(14)8-12(19)10-4-3-9(15)7-11(10)16/h3-4,7H,5-6,8H2,1-2H3,(H,17,20)
InChIKeyKRELFNKPQDUAJT-UHFFFAOYSA-N
MW315.20 g/mol
LogP2.39
Rot. Bonds3

About 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one

4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one (PubChem CID 63606819) has the molecular formula C14H16Cl2N2O2 and a molecular weight of 315.20 g/mol. Its IUPAC name is 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
PubChem CID63606819
Molecular FormulaC14H16Cl2N2O2
Molecular Weight315.20 g/mol
Exact Mass314.06
IUPAC Name4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1CC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16Cl2N2O2/c1-14(2)13(20)17-5-6-18(14)8-12(19)10-4-3-9(15)7-11(10)16/h3-4,7H,5-6,8H2,1-2H3,(H,17,20)
InChIKeyKRELFNKPQDUAJT-UHFFFAOYSA-N
XLogP2.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one (CID 63606819) is 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1CC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is KRELFNKPQDUAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2/c1-14(2)13(20)17-5-6-18(14)8-12(19)10-4-3-9(15)7-11(10)16/h3-4,7H,5-6,8H2,1-2H3,(H,17,20).
What are the key properties of 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one?
4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 315.20 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63606819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).