3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one

C16H22N2O5 — CID 108533814

IUPAC3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C16H22N2O5/c1-10(2)7-14(21)17-3-5-18(6-4-17)16(23)11-8-12(19)15(22)13(20)9-11/h8-10,19-20,22H,3-7H2,1-2H3
InChIKeyOJXUJEJNIAPWBC-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.13
Rot. Bonds3

About 3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one

3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 108533814) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
PubChem CID108533814
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C16H22N2O5/c1-10(2)7-14(21)17-3-5-18(6-4-17)16(23)11-8-12(19)15(22)13(20)9-11/h8-10,19-20,22H,3-7H2,1-2H3
InChIKeyOJXUJEJNIAPWBC-UHFFFAOYSA-N
XLogP1.13
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one (CID 108533814) is 3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one is CC(C)CC(=O)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of 3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is OJXUJEJNIAPWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-10(2)7-14(21)17-3-5-18(6-4-17)16(23)11-8-12(19)15(22)13(20)9-11/h8-10,19-20,22H,3-7H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one?
3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 322.36 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108533814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).