1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one

C21H25N3O3 — CID 156585413

IUPAC1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
SMILESCCc1[nH]c(=O)ccc1C(=O)N1CCN(Cc2ccc(C)c(C)c2)C(=O)C1
InChIInChI=1S/C21H25N3O3/c1-4-18-17(7-8-19(25)22-18)21(27)24-10-9-23(20(26)13-24)12-16-6-5-14(2)15(3)11-16/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,22,25)
InChIKeyRTHYPSXBCLPOMT-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.04
Rot. Bonds4

About 1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one

1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one (PubChem CID 156585413) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
PubChem CID156585413
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
SMILESCCc1[nH]c(=O)ccc1C(=O)N1CCN(Cc2ccc(C)c(C)c2)C(=O)C1
InChIInChI=1S/C21H25N3O3/c1-4-18-17(7-8-19(25)22-18)21(27)24-10-9-23(20(26)13-24)12-16-6-5-14(2)15(3)11-16/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,22,25)
InChIKeyRTHYPSXBCLPOMT-UHFFFAOYSA-N
XLogP2.04
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dimethylphenyl)methyl]-4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperazin-2-one
CID 118766814
1-[(3,4-dimethylphenyl)methyl]-4-(2-methyl-3-pyrrolidin-1-ylpropanoyl)piperazin-2-one
CID 70769668
4-(1-cyclohexyltriazole-4-carbonyl)-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
CID 42357884
4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-3-oxopiperazine-1-carboxamide
CID 125435055
4-[(3,4-dimethylphenyl)methyl]-N-[(2S)-6-hydroxy-6-methylheptan-2-yl]-3-oxopiperazine-1-carboxamide
CID 126436563
4-[(3,4-dimethylphenyl)methyl]-3-oxo-N-[[(3S)-1-propylpyrrolidin-3-yl]methyl]piperazine-1-carboxamide
CID 125438606
1-[(3,5-dimethylphenyl)methyl]-4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-2-one
CID 70767260
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 70725599
1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one
CID 70788477
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
4-[2-(ethylamino)pyrimidine-5-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 56743160

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one?
The IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one (CID 156585413) is 1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one.
What is the SMILES notation for 1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one?
The canonical SMILES for 1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one is CCc1[nH]c(=O)ccc1C(=O)N1CCN(Cc2ccc(C)c(C)c2)C(=O)C1.
What is the InChIKey of 1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one?
The InChIKey is RTHYPSXBCLPOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-4-18-17(7-8-19(25)22-18)21(27)24-10-9-23(20(26)13-24)12-16-6-5-14(2)15(3)11-16/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,22,25).
What are the key properties of 1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one?
1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one has a molecular weight of 367.45 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenyl)methyl]-4-(2-ethyl-6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one is sourced from PubChem (CID 156585413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).