4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one

C14H17ClN2O3 — CID 63605981

IUPAC4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one
SMILESCC(=O)c1cc(Cl)cc(CN2CCNC(=O)C2C)c1O
InChIInChI=1S/C14H17ClN2O3/c1-8-14(20)16-3-4-17(8)7-10-5-11(15)6-12(9(2)18)13(10)19/h5-6,8,19H,3-4,7H2,1-2H3,(H,16,20)
InChIKeyXJYPUFORZQUUEI-UHFFFAOYSA-N
MW296.75 g/mol
LogP1.57
Rot. Bonds3

About 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one

4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one (PubChem CID 63605981) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one
PubChem CID63605981
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one
SMILESCC(=O)c1cc(Cl)cc(CN2CCNC(=O)C2C)c1O
InChIInChI=1S/C14H17ClN2O3/c1-8-14(20)16-3-4-17(8)7-10-5-11(15)6-12(9(2)18)13(10)19/h5-6,8,19H,3-4,7H2,1-2H3,(H,16,20)
InChIKeyXJYPUFORZQUUEI-UHFFFAOYSA-N
XLogP1.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[(2,4-dichlorophenyl)methyl]-3-methylpiperazin-2-one
CID 52881469
1-[5-chloro-2-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
CID 43792814
1-[5-chloro-3-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-2-hydroxyphenyl]ethanone
CID 106670333
4-[(5-amino-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one
CID 63595757
4-[[4-(4-chlorophenyl)phenyl]methyl]-3-methylpiperazin-2-one
CID 74239154
methyl 2-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzoate
CID 82969734
(3S)-4-benzyl-3-methylpiperazin-2-one
CID 129362839
5-methyl-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carbohydrazide
CID 80733807
4-[(2-amino-4-bromophenyl)methyl]-3-methylpiperazin-2-one
CID 114380447
3-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]piperazin-2-one
CID 63607695
4-(3,5-dichloro-2-iodobenzoyl)-3-methylpiperazin-2-one
CID 63606222
3-fluoro-4-[(2-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 63373269

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one (CID 63605981) is 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one is CC(=O)c1cc(Cl)cc(CN2CCNC(=O)C2C)c1O.
What is the InChIKey of 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one?
The InChIKey is XJYPUFORZQUUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-8-14(20)16-3-4-17(8)7-10-5-11(15)6-12(9(2)18)13(10)19/h5-6,8,19H,3-4,7H2,1-2H3,(H,16,20).
What are the key properties of 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one?
4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one has a molecular weight of 296.75 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetyl-5-chloro-2-hydroxyphenyl)methyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 63605981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).