1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one

C21H24N2O3 — CID 46036228

IUPAC1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one
SMILESCCOc1cccc(N2CCN(C(=O)c3ccccc3C)C(C)C2=O)c1
InChIInChI=1S/C21H24N2O3/c1-4-26-18-10-7-9-17(14-18)23-13-12-22(16(3)20(23)24)21(25)19-11-6-5-8-15(19)2/h5-11,14,16H,4,12-13H2,1-3H3
InChIKeyKBKMMDQACHTEME-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.27
Rot. Bonds4

About 1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one

1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one (PubChem CID 46036228) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one
PubChem CID46036228
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one
SMILESCCOc1cccc(N2CCN(C(=O)c3ccccc3C)C(C)C2=O)c1
InChIInChI=1S/C21H24N2O3/c1-4-26-18-10-7-9-17(14-18)23-13-12-22(16(3)20(23)24)21(25)19-11-6-5-8-15(19)2/h5-11,14,16H,4,12-13H2,1-3H3
InChIKeyKBKMMDQACHTEME-UHFFFAOYSA-N
XLogP3.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one?
The IUPAC name of 1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one (CID 46036228) is 1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one.
What is the SMILES notation for 1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one?
The canonical SMILES for 1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one is CCOc1cccc(N2CCN(C(=O)c3ccccc3C)C(C)C2=O)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one?
The InChIKey is KBKMMDQACHTEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-4-26-18-10-7-9-17(14-18)23-13-12-22(16(3)20(23)24)21(25)19-11-6-5-8-15(19)2/h5-11,14,16H,4,12-13H2,1-3H3.
What are the key properties of 1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one?
1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one has a molecular weight of 352.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-3-methyl-4-(2-methylbenzoyl)piperazin-2-one is sourced from PubChem (CID 46036228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).