1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone

C16H21ClN2O3 — CID 110768671

IUPAC1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone
SMILESCOc1cc(C)c(Cl)cc1CC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C16H21ClN2O3/c1-11-8-15(22-3)13(9-14(11)17)10-16(21)19-6-4-18(5-7-19)12(2)20/h8-9H,4-7,10H2,1-3H3
InChIKeyHCWZFDOCJNPDAA-UHFFFAOYSA-N
MW324.81 g/mol
LogP1.89
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone

1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone (PubChem CID 110768671) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone
PubChem CID110768671
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone
SMILESCOc1cc(C)c(Cl)cc1CC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C16H21ClN2O3/c1-11-8-15(22-3)13(9-14(11)17)10-16(21)19-6-4-18(5-7-19)12(2)20/h8-9H,4-7,10H2,1-3H3
InChIKeyHCWZFDOCJNPDAA-UHFFFAOYSA-N
XLogP1.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-2-(2,5-dichloro-4-methoxyphenyl)ethanone
CID 110805650
1-(4-acetylpiperazin-1-yl)-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 110767129
1-[2-(2-methoxy-4,5-dimethylphenyl)acetyl]piperidin-4-one
CID 98019302
2-(5-chloro-4-methoxy-2-methylphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 110800542
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110800533
1-(4-ethylsulfonylpiperazin-1-yl)-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110804747
1-(4-acetylpiperazin-1-yl)-3-(4-chloro-2-methoxy-5-methylanilino)propan-1-one
CID 109018258
1-(4-acetylpiperazin-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78821506
ethyl 4-[2-(2-methoxy-4,5-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809096
4-[2-(2-methoxy-4,5-dimethylphenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110812984
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110803874
2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110809985

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone (CID 110768671) is 1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone is COc1cc(C)c(Cl)cc1CC(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone?
The InChIKey is HCWZFDOCJNPDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-11-8-15(22-3)13(9-14(11)17)10-16(21)19-6-4-18(5-7-19)12(2)20/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone?
1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone has a molecular weight of 324.81 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-(5-chloro-2-methoxy-4-methylphenyl)ethanone is sourced from PubChem (CID 110768671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).