3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride

C20H23Cl2FN2O2 — CID 120737699

IUPAC3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CCNCC2c2cccc(F)c2)cc1Cl.Cl
InChIInChI=1S/C20H22ClFN2O2.ClH/c1-26-19-7-5-14(11-17(19)21)6-8-20(25)24-10-9-23-13-18(24)15-3-2-4-16(22)12-15;/h2-5,7,11-12,18,23H,6,8-10,13H2,1H3;1H
InChIKeyHBXLZYHMMRAYMX-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.02
Rot. Bonds5

About 3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride

3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride (PubChem CID 120737699) has the molecular formula C20H23Cl2FN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
PubChem CID120737699
Molecular FormulaC20H23Cl2FN2O2
Molecular Weight413.32 g/mol
Exact Mass412.11
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
SMILESCOc1ccc(CCC(=O)N2CCNCC2c2cccc(F)c2)cc1Cl.Cl
InChIInChI=1S/C20H22ClFN2O2.ClH/c1-26-19-7-5-14(11-17(19)21)6-8-20(25)24-10-9-23-13-18(24)15-3-2-4-16(22)12-15;/h2-5,7,11-12,18,23H,6,8-10,13H2,1H3;1H
InChIKeyHBXLZYHMMRAYMX-UHFFFAOYSA-N
XLogP4.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732081
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 120802618
1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 120737651
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone;hydrochloride
CID 120737341
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 120737106
3-(3,4-dimethoxyphenyl)-1-[2-(4-ethylphenyl)piperazin-1-yl]propan-1-one
CID 120741469
2-(5-chloro-2-methoxyanilino)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120735479
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 120803115
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 120802446
3-(3-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297475
1-[2-(3-fluorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 120735703
1-[2-(3-fluorophenyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride (CID 120737699) is 3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride is COc1ccc(CCC(=O)N2CCNCC2c2cccc(F)c2)cc1Cl.Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
The InChIKey is HBXLZYHMMRAYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O2.ClH/c1-26-19-7-5-14(11-17(19)21)6-8-20(25)24-10-9-23-13-18(24)15-3-2-4-16(22)12-15;/h2-5,7,11-12,18,23H,6,8-10,13H2,1H3;1H.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride?
3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride has a molecular weight of 413.32 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 120737699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).