1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione

C20H23N3O3 — CID 67548645

IUPAC1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione
SMILESNc1ccc(N2CCN(C(=O)CCC(=O)c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C20H23N3O3/c21-16-3-5-17(6-4-16)22-11-13-23(14-12-22)20(26)10-9-19(25)15-1-7-18(24)8-2-15/h1-8,24H,9-14,21H2
InChIKeyXIHOMWYPVCBDFC-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.29
Rot. Bonds5

About 1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione

1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione (PubChem CID 67548645) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione
PubChem CID67548645
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione
SMILESNc1ccc(N2CCN(C(=O)CCC(=O)c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C20H23N3O3/c21-16-3-5-17(6-4-16)22-11-13-23(14-12-22)20(26)10-9-19(25)15-1-7-18(24)8-2-15/h1-8,24H,9-14,21H2
InChIKeyXIHOMWYPVCBDFC-UHFFFAOYSA-N
XLogP2.29
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate
CID 58462417
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
CID 78777581
3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 113385212
4-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 75415581
1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 78774986
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 112763089
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one
CID 162774631
4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline
CID 59890327
2-(4-aminophenyl)-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 119730626
1-(4-pyridin-4-ylpiperazin-1-yl)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 9255229
[4-(4-aminophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 9161600

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione (CID 67548645) is 1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione is Nc1ccc(N2CCN(C(=O)CCC(=O)c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione?
The InChIKey is XIHOMWYPVCBDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c21-16-3-5-17(6-4-16)22-11-13-23(14-12-22)20(26)10-9-19(25)15-1-7-18(24)8-2-15/h1-8,24H,9-14,21H2.
What are the key properties of 1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione?
1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione has a molecular weight of 353.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione is sourced from PubChem (CID 67548645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).