4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione

C13H15ClN2O3 — CID 66061005

IUPAC4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione
SMILESCC(O)c1ccc(N2CC(=O)NC(=O)C2C)cc1Cl
InChIInChI=1S/C13H15ClN2O3/c1-7-13(19)15-12(18)6-16(7)9-3-4-10(8(2)17)11(14)5-9/h3-5,7-8,17H,6H2,1-2H3,(H,15,18,19)
InChIKeyNPUBRDBZLMXWQS-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.24
Rot. Bonds2

About 4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione

4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione (PubChem CID 66061005) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione
PubChem CID66061005
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione
SMILESCC(O)c1ccc(N2CC(=O)NC(=O)C2C)cc1Cl
InChIInChI=1S/C13H15ClN2O3/c1-7-13(19)15-12(18)6-16(7)9-3-4-10(8(2)17)11(14)5-9/h3-5,7-8,17H,6H2,1-2H3,(H,15,18,19)
InChIKeyNPUBRDBZLMXWQS-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione (CID 66061005) is 4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione is CC(O)c1ccc(N2CC(=O)NC(=O)C2C)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione?
The InChIKey is NPUBRDBZLMXWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-7-13(19)15-12(18)6-16(7)9-3-4-10(8(2)17)11(14)5-9/h3-5,7-8,17H,6H2,1-2H3,(H,15,18,19).
What are the key properties of 4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione?
4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione has a molecular weight of 282.73 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-hydroxyethyl)phenyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66061005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).