4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione

C13H12Cl2N2O4 — CID 66061924

IUPAC4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H12Cl2N2O4/c1-7-13(20)16-11(18)5-17(7)12(19)6-21-10-4-8(14)2-3-9(10)15/h2-4,7H,5-6H2,1H3,(H,16,18,20)
InChIKeyAKZPMKVXKFCMLL-UHFFFAOYSA-N
MW331.16 g/mol
LogP1.25
Rot. Bonds3

About 4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione

4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione (PubChem CID 66061924) has the molecular formula C13H12Cl2N2O4 and a molecular weight of 331.16 g/mol. Its IUPAC name is 4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione
PubChem CID66061924
Molecular FormulaC13H12Cl2N2O4
Molecular Weight331.16 g/mol
Exact Mass330.02
IUPAC Name4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H12Cl2N2O4/c1-7-13(20)16-11(18)5-17(7)12(19)6-21-10-4-8(14)2-3-9(10)15/h2-4,7H,5-6H2,1H3,(H,16,18,20)
InChIKeyAKZPMKVXKFCMLL-UHFFFAOYSA-N
XLogP1.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[2-(2-methylphenoxy)acetyl]piperazine-2,6-dione
CID 66061538
4-(2,5-dichlorobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061958
3-methyl-4-[2-(4-methylphenoxy)acetyl]piperazine-2,6-dione
CID 66063520
4-[2-(4-methoxyphenoxy)acetyl]-3-methylpiperazine-2,6-dione
CID 66060981
4-[3-(4-chlorophenyl)sulfanylpropanoyl]-3-methylpiperazine-2,6-dione
CID 66063090
4-[3-(2,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione
CID 77111796
(2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115150
(3R,6R)-1-[2-(2,5-dichlorophenoxy)acetyl]-6-methylpiperidine-3-carboxamide
CID 94472229
3-methyl-4-propanoylpiperazine-2,6-dione
CID 66061335
2-(2,5-dichlorophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706649
4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione
CID 66062454
2-(2,5-dichlorophenoxy)-1-(2-methylmorpholin-4-yl)ethanone
CID 110309986

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione (CID 66061924) is 4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)COc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione?
The InChIKey is AKZPMKVXKFCMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O4/c1-7-13(20)16-11(18)5-17(7)12(19)6-21-10-4-8(14)2-3-9(10)15/h2-4,7H,5-6H2,1H3,(H,16,18,20).
What are the key properties of 4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione?
4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione has a molecular weight of 331.16 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dichlorophenoxy)acetyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66061924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).