3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one

C20H22N2O6 — CID 108534866

IUPAC3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCOc1ccccc1)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C20H22N2O6/c23-16-12-14(13-17(24)19(16)26)20(27)22-9-7-21(8-10-22)18(25)6-11-28-15-4-2-1-3-5-15/h1-5,12-13,23-24,26H,6-11H2
InChIKeyXUIOZPJTBNRKJS-UHFFFAOYSA-N
MW386.40 g/mol
LogP1.56
Rot. Bonds5

About 3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one

3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 108534866) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one
PubChem CID108534866
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCOc1ccccc1)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C20H22N2O6/c23-16-12-14(13-17(24)19(16)26)20(27)22-9-7-21(8-10-22)18(25)6-11-28-15-4-2-1-3-5-15/h1-5,12-13,23-24,26H,6-11H2
InChIKeyXUIOZPJTBNRKJS-UHFFFAOYSA-N
XLogP1.56
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545712
1-(4-benzoylpiperazin-1-yl)-3-phenoxypropan-1-one
CID 112507736
4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
CID 108534850
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108544802
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 34478048
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 110802801
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798285
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798374
3-phenoxy-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 108569450
4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide
CID 108553607
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one (CID 108534866) is 3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one is O=C(CCOc1ccccc1)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of 3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is XUIOZPJTBNRKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c23-16-12-14(13-17(24)19(16)26)20(27)22-9-7-21(8-10-22)18(25)6-11-28-15-4-2-1-3-5-15/h1-5,12-13,23-24,26H,6-11H2.
What are the key properties of 3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one?
3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 386.40 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108534866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).