3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one

C19H22N2O4 — CID 162643961

IUPAC3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCCN1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H22N2O4/c1-15-18(17(22)7-13-24-15)25-14-12-20-8-10-21(11-9-20)19(23)16-5-3-2-4-6-16/h2-7,13H,8-12,14H2,1H3
InChIKeyCLMBQXIZKJAQAQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.79
Rot. Bonds5

About 3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one

3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one (PubChem CID 162643961) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one
PubChem CID162643961
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCCN1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H22N2O4/c1-15-18(17(22)7-13-24-15)25-14-12-20-8-10-21(11-9-20)19(23)16-5-3-2-4-6-16/h2-7,13H,8-12,14H2,1H3
InChIKeyCLMBQXIZKJAQAQ-UHFFFAOYSA-N
XLogP1.79
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethoxy]-2-methylpyran-4-one
CID 162657390
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 78787888
[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 110638188
[4-(3-chloropropyl)piperazin-1-yl]-phenylmethanone
CID 53486748
(3-chlorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638153
[4-(2-phenoxyethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 27846975
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
1-methyl-4-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyridin-2-one
CID 35706233
(2-chlorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638152
(3-fluorophenyl)-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638138
(4-methoxyphenyl)-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638198
(2-methoxy-4-pyridinyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 70726421

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one (CID 162643961) is 3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one is Cc1occc(=O)c1OCCN1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one?
The InChIKey is CLMBQXIZKJAQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-15-18(17(22)7-13-24-15)25-14-12-20-8-10-21(11-9-20)19(23)16-5-3-2-4-6-16/h2-7,13H,8-12,14H2,1H3.
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one?
3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one has a molecular weight of 342.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one is sourced from PubChem (CID 162643961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).