4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one

C17H27N3O3 — CID 56802221

IUPAC4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
SMILESCn1ccc(C(=O)N2CCN(CC(O)C(C)(C)C)CC2)cc1=O
InChIInChI=1S/C17H27N3O3/c1-17(2,3)14(21)12-19-7-9-20(10-8-19)16(23)13-5-6-18(4)15(22)11-13/h5-6,11,14,21H,7-10,12H2,1-4H3
InChIKeyFUCPYXASKFCIDA-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.55
Rot. Bonds3

About 4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one

4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one (PubChem CID 56802221) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
PubChem CID56802221
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
SMILESCn1ccc(C(=O)N2CCN(CC(O)C(C)(C)C)CC2)cc1=O
InChIInChI=1S/C17H27N3O3/c1-17(2,3)14(21)12-19-7-9-20(10-8-19)16(23)13-5-6-18(4)15(22)11-13/h5-6,11,14,21H,7-10,12H2,1-4H3
InChIKeyFUCPYXASKFCIDA-UHFFFAOYSA-N
XLogP0.55
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one (CID 56802221) is 4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one is Cn1ccc(C(=O)N2CCN(CC(O)C(C)(C)C)CC2)cc1=O.
What is the InChIKey of 4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one?
The InChIKey is FUCPYXASKFCIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-17(2,3)14(21)12-19-7-9-20(10-8-19)16(23)13-5-6-18(4)15(22)11-13/h5-6,11,14,21H,7-10,12H2,1-4H3.
What are the key properties of 4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one?
4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one has a molecular weight of 321.42 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxy-3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methylpyridin-2-one is sourced from PubChem (CID 56802221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).