2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone

C18H19ClN2O3 — CID 4122021

IUPAC2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H19ClN2O3/c19-14-2-4-15(5-3-14)21-9-7-20(8-10-21)12-18(24)13-1-6-16(22)17(23)11-13/h1-6,11,22-23H,7-10,12H2
InChIKeyJMKHPXINXQISGR-UHFFFAOYSA-N
MW346.81 g/mol
LogP2.76
Rot. Bonds4

About 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone

2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 4122021) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID4122021
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H19ClN2O3/c19-14-2-4-15(5-3-14)21-9-7-20(8-10-21)12-18(24)13-1-6-16(22)17(23)11-13/h1-6,11,22-23H,7-10,12H2
InChIKeyJMKHPXINXQISGR-UHFFFAOYSA-N
XLogP2.76
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-Benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 3238991
1-(3,4-Dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 4122157
3-[4-(4-Chlorophenyl)piperazin-1-yl]-1-(4-hydroxyphenyl)propan-1-one
CID 155533839
2-[4-(4-Chlorophenyl)piperazin-1-yl]-1-(3,4-dimethoxyphenyl)ethanone
CID 20970552
3-[4-(4-Chlorophenyl)piperazin-1-yl]-1-(3,4-dimethoxyphenyl)propan-1-one
CID 145962750
N-(2-chlorophenyl)-2-[4-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]piperazin-1-yl]acetamide
CID 5077276
CID 25067499
CID 25067499
2-Anilino-1-(3,4-dihydroxyphenyl)ethanone
CID 765371
(2-Fluoro-4,5-dihydroxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 22475146
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 155809701
1-(3,4-Dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]ethanone
CID 4122156
1-[3,4-bis(oxidanyl)phenyl]-2-(3,4-dihydro-2H-quinolin-1-yl)ethanone;hydrochloride
CID 25067500

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone (CID 4122021) is 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone is O=C(CN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is JMKHPXINXQISGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c19-14-2-4-15(5-3-14)21-9-7-20(8-10-21)12-18(24)13-1-6-16(22)17(23)11-13/h1-6,11,22-23H,7-10,12H2.
What are the key properties of 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone?
2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 346.81 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 4122021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).