3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one

C17H22N2O2 — CID 63601549

IUPAC3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1ccccc1C#CCCO
InChIInChI=1S/C17H22N2O2/c1-2-16-17(21)18-10-11-19(16)13-15-9-4-3-7-14(15)8-5-6-12-20/h3-4,7,9,16,20H,2,6,10-13H2,1H3,(H,18,21)
InChIKeyNRRFHOBPDBAIAK-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.13
Rot. Bonds4

About 3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one

3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one (PubChem CID 63601549) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one
PubChem CID63601549
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1Cc1ccccc1C#CCCO
InChIInChI=1S/C17H22N2O2/c1-2-16-17(21)18-10-11-19(16)13-15-9-4-3-7-14(15)8-5-6-12-20/h3-4,7,9,16,20H,2,6,10-13H2,1H3,(H,18,21)
InChIKeyNRRFHOBPDBAIAK-UHFFFAOYSA-N
XLogP1.13
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.13
H-Bond Donors ≤ 52
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 3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of 3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one (CID 63601549) is 3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for 3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one is CCC1C(=O)NCCN1Cc1ccccc1C#CCCO.
What is the InChIKey of 3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one?
The InChIKey is NRRFHOBPDBAIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-16-17(21)18-10-11-19(16)13-15-9-4-3-7-14(15)8-5-6-12-20/h3-4,7,9,16,20H,2,6,10-13H2,1H3,(H,18,21).
What are the key properties of 3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one?
3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one has a molecular weight of 286.38 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 63601549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).