4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one

C14H18N2O4 — CID 103957472

IUPAC4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(O)c(O)c2)C(C)(C)C1=O
InChIInChI=1S/C14H18N2O4/c1-14(2)13(20)15(3)6-7-16(14)12(19)9-4-5-10(17)11(18)8-9/h4-5,8,17-18H,6-7H2,1-3H3
InChIKeySMIBVLBCAJJTPI-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.79
Rot. Bonds1

About 4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one

4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one (PubChem CID 103957472) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one
PubChem CID103957472
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(C(=O)c2ccc(O)c(O)c2)C(C)(C)C1=O
InChIInChI=1S/C14H18N2O4/c1-14(2)13(20)15(3)6-7-16(14)12(19)9-4-5-10(17)11(18)8-9/h4-5,8,17-18H,6-7H2,1-3H3
InChIKeySMIBVLBCAJJTPI-UHFFFAOYSA-N
XLogP0.79
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-bromo-3-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one
CID 81002670
(3,4-dihydroxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103957511
4-(5-amino-2-methylbenzoyl)-1,3,3-trimethylpiperazin-2-one;hydrochloride
CID 120635811
(3,4-dihydroxyphenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 103956121
3-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107369808
4-(3-amino-2-chlorobenzoyl)-1,3,3-trimethylpiperazin-2-one
CID 115930608
4-(5-amino-2,3-dichlorobenzoyl)-1,3,3-trimethylpiperazin-2-one
CID 107185544
(3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 103958250
(3,4-dihydroxyphenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 107728799
(3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 103957022
4-(1H-indole-5-carbonyl)-3,3-dimethyl-1-propylpiperazin-2-one
CID 136533420
(3,4-dihydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 103956223

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one?
The IUPAC name of 4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one (CID 103957472) is 4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one.
What is the SMILES notation for 4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one?
The canonical SMILES for 4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one is CN1CCN(C(=O)c2ccc(O)c(O)c2)C(C)(C)C1=O.
What is the InChIKey of 4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one?
The InChIKey is SMIBVLBCAJJTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-14(2)13(20)15(3)6-7-16(14)12(19)9-4-5-10(17)11(18)8-9/h4-5,8,17-18H,6-7H2,1-3H3.
What are the key properties of 4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one?
4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one has a molecular weight of 278.31 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxybenzoyl)-1,3,3-trimethylpiperazin-2-one is sourced from PubChem (CID 103957472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).