4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one

C16H18N2O3 — CID 65311302

IUPAC4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one
SMILESCc1ccc(C#CCO)cc1C(=O)N1CCN(C)C(=O)C1
InChIInChI=1S/C16H18N2O3/c1-12-5-6-13(4-3-9-19)10-14(12)16(21)18-8-7-17(2)15(20)11-18/h5-6,10,19H,7-9,11H2,1-2H3
InChIKeyVVIJDOUEOAXMQO-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.25
Rot. Bonds1

About 4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one

4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one (PubChem CID 65311302) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one
PubChem CID65311302
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one
SMILESCc1ccc(C#CCO)cc1C(=O)N1CCN(C)C(=O)C1
InChIInChI=1S/C16H18N2O3/c1-12-5-6-13(4-3-9-19)10-14(12)16(21)18-8-7-17(2)15(20)11-18/h5-6,10,19H,7-9,11H2,1-2H3
InChIKeyVVIJDOUEOAXMQO-UHFFFAOYSA-N
XLogP0.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-fluoro-2-(3-hydroxyprop-1-ynyl)benzoyl]-1-methylpiperazin-2-one
CID 64693088
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone
CID 65311129
4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one
CID 64694147
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone
CID 65311058
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 114680685
(3-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 65310706
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 65311391
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 65311076
4-[3-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1-methylpiperazin-2-one
CID 107522681
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 65310871
(2-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 65311090
4-[3-(3-hydroxyprop-1-ynyl)pyridine-4-carbonyl]-1-methyl-1,4-diazepan-2-one
CID 102891762

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one (CID 65311302) is 4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one is Cc1ccc(C#CCO)cc1C(=O)N1CCN(C)C(=O)C1.
What is the InChIKey of 4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one?
The InChIKey is VVIJDOUEOAXMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12-5-6-13(4-3-9-19)10-14(12)16(21)18-8-7-17(2)15(20)11-18/h5-6,10,19H,7-9,11H2,1-2H3.
What are the key properties of 4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one?
4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one has a molecular weight of 286.33 g/mol, XLogP of 0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 65311302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).