1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

C21H25ClN2O3 — CID 113076732

IUPAC1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3cccc(Cl)c3C)CC2)cc1OC
InChIInChI=1S/C21H25ClN2O3/c1-15-17(22)5-4-6-18(15)23-9-11-24(12-10-23)21(25)14-16-7-8-19(26-2)20(13-16)27-3/h4-8,13H,9-12,14H2,1-3H3
InChIKeyHCZPPQRNJBPSLT-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.56
Rot. Bonds5

About 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 113076732) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID113076732
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCN(c3cccc(Cl)c3C)CC2)cc1OC
InChIInChI=1S/C21H25ClN2O3/c1-15-17(22)5-4-6-18(15)23-9-11-24(12-10-23)21(25)14-16-7-8-19(26-2)20(13-16)27-3/h4-8,13H,9-12,14H2,1-3H3
InChIKeyHCZPPQRNJBPSLT-UHFFFAOYSA-N
XLogP3.56
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1108344
2-[(3,4-dimethoxyphenyl)methylamino]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109003043
2-(3-chloro-4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110767057
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
2-(3,4-dimethoxyphenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
CID 90506465
1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
1-[4-(4-chloro-2-methoxy-5-methylphenyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 113080639
4-chloro-1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]butan-1-one
CID 108570291
N-[(3,4-dimethoxyphenyl)methyl]-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 9155543
2-(3-chloro-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110767033
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
2-(3-fluorophenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26534618

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 113076732) is 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCN(c3cccc(Cl)c3C)CC2)cc1OC.
What is the InChIKey of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is HCZPPQRNJBPSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-15-17(22)5-4-6-18(15)23-9-11-24(12-10-23)21(25)14-16-7-8-19(26-2)20(13-16)27-3/h4-8,13H,9-12,14H2,1-3H3.
What are the key properties of 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 388.90 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 113076732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).