4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one

C15H19ClN2O3 — CID 63608368

IUPAC4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(C(=O)CN2CCNC(=O)C2(C)C)cc1Cl
InChIInChI=1S/C15H19ClN2O3/c1-15(2)14(20)17-6-7-18(15)9-12(19)10-4-5-13(21-3)11(16)8-10/h4-5,8H,6-7,9H2,1-3H3,(H,17,20)
InChIKeyXLTBRXHYSXVASA-UHFFFAOYSA-N
MW310.78 g/mol
LogP1.74
Rot. Bonds4

About 4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one

4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one (PubChem CID 63608368) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
PubChem CID63608368
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(C(=O)CN2CCNC(=O)C2(C)C)cc1Cl
InChIInChI=1S/C15H19ClN2O3/c1-15(2)14(20)17-6-7-18(15)9-12(19)10-4-5-13(21-3)11(16)8-10/h4-5,8H,6-7,9H2,1-3H3,(H,17,20)
InChIKeyXLTBRXHYSXVASA-UHFFFAOYSA-N
XLogP1.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
CID 63606471
4-[2-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
CID 63605973
4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]piperazin-2-one
CID 60680385
4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
CID 63606819
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
1-(3-chloro-4-methoxyphenyl)-2-morpholin-4-ylethanone
CID 43227712
1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione
CID 62928596
4-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
CID 63606818
4-(3-amino-4-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 63596087
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(3-chloro-4-methoxyphenyl)-2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)ethanone
CID 63025553
4-(3-methoxy-4-methylbenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362140

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one (CID 63608368) is 4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one is COc1ccc(C(=O)CN2CCNC(=O)C2(C)C)cc1Cl.
What is the InChIKey of 4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is XLTBRXHYSXVASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-15(2)14(20)17-6-7-18(15)9-12(19)10-4-5-13(21-3)11(16)8-10/h4-5,8H,6-7,9H2,1-3H3,(H,17,20).
What are the key properties of 4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one?
4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 310.78 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63608368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).