1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione

C26H32N2O5 — CID 55851103

IUPAC1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione
SMILESCCCCCOc1ccc(C(=O)CCC(=O)N2CCN(C(=O)c3ccccc3O)CC2)cc1
InChIInChI=1S/C26H32N2O5/c1-2-3-6-19-33-21-11-9-20(10-12-21)23(29)13-14-25(31)27-15-17-28(18-16-27)26(32)22-7-4-5-8-24(22)30/h4-5,7-12,30H,2-3,6,13-19H2,1H3
InChIKeyWMGSZLWPVMHQAO-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.91
Rot. Bonds10

About 1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione

1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione (PubChem CID 55851103) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione
PubChem CID55851103
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione
SMILESCCCCCOc1ccc(C(=O)CCC(=O)N2CCN(C(=O)c3ccccc3O)CC2)cc1
InChIInChI=1S/C26H32N2O5/c1-2-3-6-19-33-21-11-9-20(10-12-21)23(29)13-14-25(31)27-15-17-28(18-16-27)26(32)22-7-4-5-8-24(22)30/h4-5,7-12,30H,2-3,6,13-19H2,1H3
InChIKeyWMGSZLWPVMHQAO-UHFFFAOYSA-N
XLogP3.91
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione
CID 112759546
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
CID 55547976
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]pentan-1-one
CID 108534806
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione
CID 55470812
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]-4-pentoxybenzamide
CID 4935215
N-cyclopropyl-2-[4-[4-oxo-4-(4-pentoxyphenyl)butanoyl]piperazin-1-yl]acetamide
CID 55389748
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
CID 78777581
1-(4-acetylpiperazin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 78777689
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734
4-chloro-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]butan-1-one
CID 108568144
N'-(4-hexoxybenzoyl)-2-hydroxybenzohydrazide
CID 5223816
4-pentoxy-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 4935150

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione (CID 55851103) is 1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione is CCCCCOc1ccc(C(=O)CCC(=O)N2CCN(C(=O)c3ccccc3O)CC2)cc1.
What is the InChIKey of 1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione?
The InChIKey is WMGSZLWPVMHQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-2-3-6-19-33-21-11-9-20(10-12-21)23(29)13-14-25(31)27-15-17-28(18-16-27)26(32)22-7-4-5-8-24(22)30/h4-5,7-12,30H,2-3,6,13-19H2,1H3.
What are the key properties of 1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione?
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione has a molecular weight of 452.55 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 55851103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).