1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione

C16H18N2O3 — CID 79937093

IUPAC1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione
SMILESCN1CC(=O)N(Cc2ccccc2C#CCCO)CC1=O
InChIInChI=1S/C16H18N2O3/c1-17-11-16(21)18(12-15(17)20)10-14-8-3-2-6-13(14)7-4-5-9-19/h2-3,6,8,19H,5,9-12H2,1H3
InChIKeyAEQNMISYONLALO-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.22
Rot. Bonds3

About 1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione

1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione (PubChem CID 79937093) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione
PubChem CID79937093
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione
SMILESCN1CC(=O)N(Cc2ccccc2C#CCCO)CC1=O
InChIInChI=1S/C16H18N2O3/c1-17-11-16(21)18(12-15(17)20)10-14-8-3-2-6-13(14)7-4-5-9-19/h2-3,6,8,19H,5,9-12H2,1H3
InChIKeyAEQNMISYONLALO-UHFFFAOYSA-N
XLogP0.22
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione?
The IUPAC name of 1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione (CID 79937093) is 1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione is CN1CC(=O)N(Cc2ccccc2C#CCCO)CC1=O.
What is the InChIKey of 1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione?
The InChIKey is AEQNMISYONLALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-17-11-16(21)18(12-15(17)20)10-14-8-3-2-6-13(14)7-4-5-9-19/h2-3,6,8,19H,5,9-12H2,1H3.
What are the key properties of 1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione?
1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione has a molecular weight of 286.33 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione is sourced from PubChem (CID 79937093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).