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

C16H20N2O2 — CID 63608397

IUPAC4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1Cc1ccccc1C#CCCO
InChIInChI=1S/C16H20N2O2/c1-13-16(20)17-9-10-18(13)12-15-8-3-2-6-14(15)7-4-5-11-19/h2-3,6,8,13,19H,5,9-12H2,1H3,(H,17,20)
InChIKeyODVPWHSQKFGLKF-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.74
Rot. Bonds3

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

4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one (PubChem CID 63608397) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one
PubChem CID63608397
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1Cc1ccccc1C#CCCO
InChIInChI=1S/C16H20N2O2/c1-13-16(20)17-9-10-18(13)12-15-8-3-2-6-14(15)7-4-5-11-19/h2-3,6,8,13,19H,5,9-12H2,1H3,(H,17,20)
InChIKeyODVPWHSQKFGLKF-UHFFFAOYSA-N
XLogP0.74
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]piperazin-2-one
CID 63601549
methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate
CID 82969734
(3S)-4-benzyl-3-methylpiperazin-2-one
CID 129362839
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one
CID 63606327
4-(2-ethylphenyl)but-3-yn-1-ol
CID 130165779
4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-methylpiperazin-2-one
CID 113278010
4-[2-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol
CID 81208141
1-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperazine-2,5-dione
CID 79937093
4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one
CID 63595757
(3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one
CID 52881469
(3R)-4-[[2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]methyl]-3-methylpiperazin-2-one
CID 99930715
3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 63373269

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one (CID 63608397) is 4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1Cc1ccccc1C#CCCO.
What is the InChIKey of 4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one?
The InChIKey is ODVPWHSQKFGLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-13-16(20)17-9-10-18(13)12-15-8-3-2-6-14(15)7-4-5-11-19/h2-3,6,8,13,19H,5,9-12H2,1H3,(H,17,20).
What are the key properties of 4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one?
4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one has a molecular weight of 272.35 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-hydroxybut-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63608397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).