1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride

C21H26Cl2N2O2 — CID 120739061

IUPAC1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
SMILESCOc1cccc(C(C)CC(=O)N2CCNCC2c2ccccc2Cl)c1.Cl
InChIInChI=1S/C21H25ClN2O2.ClH/c1-15(16-6-5-7-17(13-16)26-2)12-21(25)24-11-10-23-14-20(24)18-8-3-4-9-19(18)22;/h3-9,13,15,20,23H,10-12,14H2,1-2H3;1H
InChIKeyCLQGTXIYQKFANV-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.44
Rot. Bonds5

About 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride

1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride (PubChem CID 120739061) has the molecular formula C21H26Cl2N2O2 and a molecular weight of 409.36 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
PubChem CID120739061
Molecular FormulaC21H26Cl2N2O2
Molecular Weight409.36 g/mol
Exact Mass408.14
IUPAC Name1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
SMILESCOc1cccc(C(C)CC(=O)N2CCNCC2c2ccccc2Cl)c1.Cl
InChIInChI=1S/C21H25ClN2O2.ClH/c1-15(16-6-5-7-17(13-16)26-2)12-21(25)24-11-10-23-14-20(24)18-8-3-4-9-19(18)22;/h3-9,13,15,20,23H,10-12,14H2,1-2H3;1H
InChIKeyCLQGTXIYQKFANV-UHFFFAOYSA-N
XLogP4.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-fluorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride
CID 120736855
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 120739225
3-(3-fluorophenyl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 120735267
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 120738747
3-(3-methoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 82090911
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)propan-1-one
CID 120738181
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120739374
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2,6-dimethoxyphenyl)ethanone
CID 120739742
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(3-fluorophenoxy)ethanone;hydrochloride
CID 120739679
1-[2-(2-chlorophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 120739229
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone;hydrochloride
CID 120739203
1-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-ethylpiperazine-2,3-dione;hydrochloride
CID 120739581

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride?
The IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride (CID 120739061) is 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride is COc1cccc(C(C)CC(=O)N2CCNCC2c2ccccc2Cl)c1.Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride?
The InChIKey is CLQGTXIYQKFANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2.ClH/c1-15(16-6-5-7-17(13-16)26-2)12-21(25)24-11-10-23-14-20(24)18-8-3-4-9-19(18)22;/h3-9,13,15,20,23H,10-12,14H2,1-2H3;1H.
What are the key properties of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride?
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride has a molecular weight of 409.36 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 120739061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).