1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one

C21H31N3O4 — CID 173316684

IUPAC1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one
SMILESCCc1c(OO)cc(C(C)=O)c(N2CCN(C3CCNCC3)CC2=O)c1CC
InChIInChI=1S/C21H31N3O4/c1-4-16-17(5-2)21(18(14(3)25)12-19(16)28-27)24-11-10-23(13-20(24)26)15-6-8-22-9-7-15/h12,15,22,27H,4-11,13H2,1-3H3
InChIKeyPPGFBUBWYXONJO-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.27
Rot. Bonds6

About 1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one

1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one (PubChem CID 173316684) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one.

Molecular Properties

Compound Name1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one
PubChem CID173316684
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one
SMILESCCc1c(OO)cc(C(C)=O)c(N2CCN(C3CCNCC3)CC2=O)c1CC
InChIInChI=1S/C21H31N3O4/c1-4-16-17(5-2)21(18(14(3)25)12-19(16)28-27)24-11-10-23(13-20(24)26)15-6-8-22-9-7-15/h12,15,22,27H,4-11,13H2,1-3H3
InChIKeyPPGFBUBWYXONJO-UHFFFAOYSA-N
XLogP2.27
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one?
The IUPAC name of 1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one (CID 173316684) is 1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one.
What is the SMILES notation for 1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one?
The canonical SMILES for 1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one is CCc1c(OO)cc(C(C)=O)c(N2CCN(C3CCNCC3)CC2=O)c1CC.
What is the InChIKey of 1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one?
The InChIKey is PPGFBUBWYXONJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-4-16-17(5-2)21(18(14(3)25)12-19(16)28-27)24-11-10-23(13-20(24)26)15-6-8-22-9-7-15/h12,15,22,27H,4-11,13H2,1-3H3.
What are the key properties of 1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one?
1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one has a molecular weight of 389.50 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetyl-2,3-diethyl-4-hydroperoxyphenyl)-4-piperidin-4-ylpiperazin-2-one is sourced from PubChem (CID 173316684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).