4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione

C15H17ClN2O3 — CID 66073819

IUPAC4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC(C(=O)c1ccc(Cl)cc1)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C15H17ClN2O3/c1-9(13(20)10-4-6-11(16)7-5-10)18-8-12(19)17-14(21)15(18,2)3/h4-7,9H,8H2,1-3H3,(H,17,19,21)
InChIKeyWLVFHHLTBIUJGW-UHFFFAOYSA-N
MW308.76 g/mol
LogP1.65
Rot. Bonds3

About 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione

4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66073819) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID66073819
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC(C(=O)c1ccc(Cl)cc1)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C15H17ClN2O3/c1-9(13(20)10-4-6-11(16)7-5-10)18-8-12(19)17-14(21)15(18,2)3/h4-7,9H,8H2,1-3H3,(H,17,19,21)
InChIKeyWLVFHHLTBIUJGW-UHFFFAOYSA-N
XLogP1.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione (CID 66073819) is 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione is CC(C(=O)c1ccc(Cl)cc1)N1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is WLVFHHLTBIUJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-9(13(20)10-4-6-11(16)7-5-10)18-8-12(19)17-14(21)15(18,2)3/h4-7,9H,8H2,1-3H3,(H,17,19,21).
What are the key properties of 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione?
4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 308.76 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66073819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).