4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one

C15H20N2O3 — CID 63606989

IUPAC4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)c1ccc(O)c(CN2CCNC(=O)C2(C)C)c1
InChIInChI=1S/C15H20N2O3/c1-10(18)11-4-5-13(19)12(8-11)9-17-7-6-16-14(20)15(17,2)3/h4-5,8,19H,6-7,9H2,1-3H3,(H,16,20)
InChIKeyNJDKUINFDGFELP-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.31
Rot. Bonds3

About 4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one

4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one (PubChem CID 63606989) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one
PubChem CID63606989
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one
SMILESCC(=O)c1ccc(O)c(CN2CCNC(=O)C2(C)C)c1
InChIInChI=1S/C15H20N2O3/c1-10(18)11-4-5-13(19)12(8-11)9-17-7-6-16-14(20)15(17,2)3/h4-5,8,19H,6-7,9H2,1-3H3,(H,16,20)
InChIKeyNJDKUINFDGFELP-UHFFFAOYSA-N
XLogP1.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one (CID 63606989) is 4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one is CC(=O)c1ccc(O)c(CN2CCNC(=O)C2(C)C)c1.
What is the InChIKey of 4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is NJDKUINFDGFELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(18)11-4-5-13(19)12(8-11)9-17-7-6-16-14(20)15(17,2)3/h4-5,8,19H,6-7,9H2,1-3H3,(H,16,20).
What are the key properties of 4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one?
4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 276.34 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63606989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).