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

C22H26N2O4 — CID 2407509

IUPAC1-(4-ethoxyphenyl)-4-[4-(4-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C22H26N2O4/c1-2-28-20-9-3-17(4-10-20)21(26)11-12-22(27)24-15-13-23(14-16-24)18-5-7-19(25)8-6-18/h3-10,25H,2,11-16H2,1H3
InChIKeyFBBPHGIEMFHQRX-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.10
Rot. Bonds7

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

1-(4-ethoxyphenyl)-4-[4-(4-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 2407509) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-4-[4-(4-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-4-[4-(4-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione
PubChem CID2407509
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name1-(4-ethoxyphenyl)-4-[4-(4-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C22H26N2O4/c1-2-28-20-9-3-17(4-10-20)21(26)11-12-22(27)24-15-13-23(14-16-24)18-5-7-19(25)8-6-18/h3-10,25H,2,11-16H2,1H3
InChIKeyFBBPHGIEMFHQRX-UHFFFAOYSA-N
XLogP3.10
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-4-[4-(4-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-ethoxyphenyl)-4-[4-(4-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione (CID 2407509) is 1-(4-ethoxyphenyl)-4-[4-(4-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-ethoxyphenyl)-4-[4-(4-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-ethoxyphenyl)-4-[4-(4-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione is CCOc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-4-[4-(4-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is FBBPHGIEMFHQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-2-28-20-9-3-17(4-10-20)21(26)11-12-22(27)24-15-13-23(14-16-24)18-5-7-19(25)8-6-18/h3-10,25H,2,11-16H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-4-[4-(4-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione?
1-(4-ethoxyphenyl)-4-[4-(4-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 382.46 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-4-[4-(4-hydroxyphenyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 2407509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).