5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one

C13H17ClN2O2 — CID 116817379

IUPAC5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one
SMILESCOc1ccc(CC2CN(C)C(=O)CN2)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-16-8-10(15-7-13(16)17)5-9-3-4-12(18-2)11(14)6-9/h3-4,6,10,15H,5,7-8H2,1-2H3
InChIKeyBIGNXNSIRIIOPP-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.32
Rot. Bonds3

About 5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one

5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one (PubChem CID 116817379) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one
PubChem CID116817379
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one
SMILESCOc1ccc(CC2CN(C)C(=O)CN2)cc1Cl
InChIInChI=1S/C13H17ClN2O2/c1-16-8-10(15-7-13(16)17)5-9-3-4-12(18-2)11(14)6-9/h3-4,6,10,15H,5,7-8H2,1-2H3
InChIKeyBIGNXNSIRIIOPP-UHFFFAOYSA-N
XLogP1.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)methyl]piperidine
CID 82084437
1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 65419171
(5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one
CID 23395661
2-(3-chloro-4-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 82088330
2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
2-[(3-chloro-4-methoxyphenyl)methyl]-6-methylmorpholine
CID 82299355
ethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate
CID 110458230
2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
2-[[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]methyl]pyrrolidine
CID 117442925
2-(3,4-dimethoxyphenyl)-N-(1-methyl-5-oxopyrrolidin-3-yl)acetamide
CID 110745992
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
5-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 113441321

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one?
The IUPAC name of 5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one (CID 116817379) is 5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one?
The canonical SMILES for 5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one is COc1ccc(CC2CN(C)C(=O)CN2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one?
The InChIKey is BIGNXNSIRIIOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-16-8-10(15-7-13(16)17)5-9-3-4-12(18-2)11(14)6-9/h3-4,6,10,15H,5,7-8H2,1-2H3.
What are the key properties of 5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one?
5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one has a molecular weight of 268.74 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methoxyphenyl)methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 116817379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).