2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride

C15H22ClN2O3- — CID 53346891

IUPAC2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
SMILESCOc1ccc(CC(=O)N2CCN(C)CC2)cc1OC.[Cl-]
InChIInChI=1S/C15H22N2O3.ClH/c1-16-6-8-17(9-7-16)15(18)11-12-4-5-13(19-2)14(10-12)20-3;/h4-5,10H,6-9,11H2,1-3H3;1H/p-1
InChIKeyCLOWDSPJWQPUEJ-UHFFFAOYSA-M
MW313.81 g/mol
LogP-1.98
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride

2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride (PubChem CID 53346891) has the molecular formula C15H22ClN2O3- and a molecular weight of 313.81 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
PubChem CID53346891
Molecular FormulaC15H22ClN2O3-
Molecular Weight313.81 g/mol
Exact Mass313.13
IUPAC Name2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
SMILESCOc1ccc(CC(=O)N2CCN(C)CC2)cc1OC.[Cl-]
InChIInChI=1S/C15H22N2O3.ClH/c1-16-6-8-17(9-7-16)15(18)11-12-4-5-13(19-2)14(10-12)20-3;/h4-5,10H,6-9,11H2,1-3H3;1H/p-1
InChIKeyCLOWDSPJWQPUEJ-UHFFFAOYSA-M
XLogP-1.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]pentan-1-one
CID 110365843
2-(3,4-dimethoxyphenyl)-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364994
4-chloro-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butan-1-one
CID 108570291
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110805950
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
4-[2-(3,4-dimethoxyphenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110812118
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 110741082
2-(3,4-dimethoxyphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547964
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806647
2-(3,4-dimethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 72924391

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride (CID 53346891) is 2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride is COc1ccc(CC(=O)N2CCN(C)CC2)cc1OC.[Cl-].
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride?
The InChIKey is CLOWDSPJWQPUEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N2O3.ClH/c1-16-6-8-17(9-7-16)15(18)11-12-4-5-13(19-2)14(10-12)20-3;/h4-5,10H,6-9,11H2,1-3H3;1H/p-1.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride?
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride has a molecular weight of 313.81 g/mol, XLogP of -1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride is sourced from PubChem (CID 53346891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).