1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione

C22H24N2O6 — CID 108534832

IUPAC1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIInChI=1S/C22H24N2O6/c1-14-2-4-15(5-3-14)17(25)6-7-20(28)23-8-10-24(11-9-23)22(30)16-12-18(26)21(29)19(27)13-16/h2-5,12-13,26-27,29H,6-11H2,1H3
InChIKeyCXAQMLNMXIJKAA-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.06
Rot. Bonds5

About 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione

1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 108534832) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
PubChem CID108534832
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIInChI=1S/C22H24N2O6/c1-14-2-4-15(5-3-14)17(25)6-7-20(28)23-8-10-24(11-9-23)22(30)16-12-18(26)21(29)19(27)13-16/h2-5,12-13,26-27,29H,6-11H2,1H3
InChIKeyCXAQMLNMXIJKAA-UHFFFAOYSA-N
XLogP2.06
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.06
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

1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545696
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246
4-(4-methylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
CID 108534850
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 134039071
4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4739681
3-amino-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 2756480
1-[4-(2-methoxyacetyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535244
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546084
4,5-diamino-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 134144549
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108534571

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione (CID 108534832) is 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is CXAQMLNMXIJKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-14-2-4-15(5-3-14)17(25)6-7-20(28)23-8-10-24(11-9-23)22(30)16-12-18(26)21(29)19(27)13-16/h2-5,12-13,26-27,29H,6-11H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione?
1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 412.44 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 108534832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).