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

C16H23ClN2O3 — CID 2757466

IUPAC2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C(C)N2CCN(C(=O)CCl)CC2)cc1OC
InChIInChI=1S/C16H23ClN2O3/c1-12(13-4-5-14(21-2)15(10-13)22-3)18-6-8-19(9-7-18)16(20)11-17/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyJJGLGACYDOCUNO-UHFFFAOYSA-N
MW326.82 g/mol
LogP2.15
Rot. Bonds5

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

2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone (PubChem CID 2757466) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
PubChem CID2757466
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C(C)N2CCN(C(=O)CCl)CC2)cc1OC
InChIInChI=1S/C16H23ClN2O3/c1-12(13-4-5-14(21-2)15(10-13)22-3)18-6-8-19(9-7-18)16(20)11-17/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyJJGLGACYDOCUNO-UHFFFAOYSA-N
XLogP2.15
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanone
CID 2050903
5-[4-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-5-oxopentanoic acid
CID 2051143
2-chloro-1-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2051192
2-chloro-1-[4-[1-(2,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2757465
2-chloro-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 2050848
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one
CID 82024193
3-(3,4-dimethoxyphenyl)-1-[4-(1-phenylethyl)piperazin-1-yl]propan-1-one
CID 113074012
1-(aziridin-1-yl)-4-(3,4-dimethoxyphenyl)-4-hydroxybutan-1-one
CID 112510928
1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazine
CID 28798624
2-(2-methoxyphenoxy)-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 113074011
1-[4-[1-(3-methoxy-4-nitrophenyl)ethyl]piperazin-1-yl]ethanone
CID 129231949

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone (CID 2757466) is 2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone is COc1ccc(C(C)N2CCN(C(=O)CCl)CC2)cc1OC.
What is the InChIKey of 2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone?
The InChIKey is JJGLGACYDOCUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-12(13-4-5-14(21-2)15(10-13)22-3)18-6-8-19(9-7-18)16(20)11-17/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone has a molecular weight of 326.82 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2757466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).