5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one

C21H27N3O2 — CID 166239799

IUPAC5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2CC(C)N(Cc3ccccc3)C(C)C2C)c[nH]1
InChIInChI=1S/C21H27N3O2/c1-14-10-20(25)19(11-22-14)21(26)24-12-15(2)23(16(3)17(24)4)13-18-8-6-5-7-9-18/h5-11,15-17H,12-13H2,1-4H3,(H,22,25)
InChIKeyIEOOCAGJTRMMAJ-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.81
Rot. Bonds3

About 5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one

5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one (PubChem CID 166239799) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one
PubChem CID166239799
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one
SMILESCc1cc(=O)c(C(=O)N2CC(C)N(Cc3ccccc3)C(C)C2C)c[nH]1
InChIInChI=1S/C21H27N3O2/c1-14-10-20(25)19(11-22-14)21(26)24-12-15(2)23(16(3)17(24)4)13-18-8-6-5-7-9-18/h5-11,15-17H,12-13H2,1-4H3,(H,22,25)
InChIKeyIEOOCAGJTRMMAJ-UHFFFAOYSA-N
XLogP2.81
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one?
The IUPAC name of 5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one (CID 166239799) is 5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one is Cc1cc(=O)c(C(=O)N2CC(C)N(Cc3ccccc3)C(C)C2C)c[nH]1.
What is the InChIKey of 5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one?
The InChIKey is IEOOCAGJTRMMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14-10-20(25)19(11-22-14)21(26)24-12-15(2)23(16(3)17(24)4)13-18-8-6-5-7-9-18/h5-11,15-17H,12-13H2,1-4H3,(H,22,25).
What are the key properties of 5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one?
5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one has a molecular weight of 353.47 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzyl-2,3,5-trimethylpiperazine-1-carbonyl)-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 166239799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).