1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione

C14H15ClN2O4 — CID 62928596

IUPAC1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione
SMILESCOc1ccc(C(=O)CN2CCN(C)C(=O)C2=O)cc1Cl
InChIInChI=1S/C14H15ClN2O4/c1-16-5-6-17(14(20)13(16)19)8-11(18)9-3-4-12(21-2)10(15)7-9/h3-4,7H,5-6,8H2,1-2H3
InChIKeyHLODVIKOUNIXGN-UHFFFAOYSA-N
MW310.74 g/mol
LogP0.83
Rot. Bonds4

About 1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione

1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione (PubChem CID 62928596) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione
PubChem CID62928596
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione
SMILESCOc1ccc(C(=O)CN2CCN(C)C(=O)C2=O)cc1Cl
InChIInChI=1S/C14H15ClN2O4/c1-16-5-6-17(14(20)13(16)19)8-11(18)9-3-4-12(21-2)10(15)7-9/h3-4,7H,5-6,8H2,1-2H3
InChIKeyHLODVIKOUNIXGN-UHFFFAOYSA-N
XLogP0.83
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
1-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydroindol-1-yl)ethanone
CID 43228016
1-(3-chloro-4-methoxyphenyl)-2-morpholin-4-ylethanone
CID 43227712
4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]piperazin-2-one
CID 60680385
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(3-chloro-4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052845
1-(3-chloro-4-methoxyphenyl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43228414
4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
CID 63608368
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
4,5-dichloro-2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 7628617
2-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-6-methylpyridazin-3-one
CID 62922670
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
CID 10422570

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione (CID 62928596) is 1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione is COc1ccc(C(=O)CN2CCN(C)C(=O)C2=O)cc1Cl.
What is the InChIKey of 1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione?
The InChIKey is HLODVIKOUNIXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-16-5-6-17(14(20)13(16)19)8-11(18)9-3-4-12(21-2)10(15)7-9/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione?
1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione has a molecular weight of 310.74 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 62928596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).