1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

C21H24N2O3 — CID 24980943

IUPAC1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-16-6-8-17(9-7-16)19(24)10-11-21(26)23-14-12-22(13-15-23)18-4-2-3-5-20(18)25/h2-9,25H,10-15H2,1H3
InChIKeyVHPXQKBKZCWACP-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.01
Rot. Bonds5

About 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 24980943) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
PubChem CID24980943
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-16-6-8-17(9-7-16)19(24)10-11-21(26)23-14-12-22(13-15-23)18-4-2-3-5-20(18)25/h2-9,25H,10-15H2,1H3
InChIKeyVHPXQKBKZCWACP-UHFFFAOYSA-N
XLogP3.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (CID 24980943) is 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCN(c3ccccc3O)CC2)cc1.
What is the InChIKey of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is VHPXQKBKZCWACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16-6-8-17(9-7-16)19(24)10-11-21(26)23-14-12-22(13-15-23)18-4-2-3-5-20(18)25/h2-9,25H,10-15H2,1H3.
What are the key properties of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 352.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 24980943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).