4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one

C28H30N2O3 — CID 45267215

IUPAC4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)N(Cc3ccc(C)cc3)C(CCc3ccccc3)C2)cc1
InChIInChI=1S/C28H30N2O3/c1-21-8-10-23(11-9-21)18-30-25(15-12-22-6-4-3-5-7-22)19-29(20-27(30)31)28(32)24-13-16-26(33-2)17-14-24/h3-11,13-14,16-17,25H,12,15,18-20H2,1-2H3
InChIKeyNJYGDAJNEQOZCU-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.49
Rot. Bonds7

About 4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one

4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (PubChem CID 45267215) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
PubChem CID45267215
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCOc1ccc(C(=O)N2CC(=O)N(Cc3ccc(C)cc3)C(CCc3ccccc3)C2)cc1
InChIInChI=1S/C28H30N2O3/c1-21-8-10-23(11-9-21)18-30-25(15-12-22-6-4-3-5-7-22)19-29(20-27(30)31)28(32)24-13-16-26(33-2)17-14-24/h3-11,13-14,16-17,25H,12,15,18-20H2,1-2H3
InChIKeyNJYGDAJNEQOZCU-UHFFFAOYSA-N
XLogP4.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The IUPAC name of 4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (CID 45267215) is 4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for 4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for 4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is COc1ccc(C(=O)N2CC(=O)N(Cc3ccc(C)cc3)C(CCc3ccccc3)C2)cc1.
What is the InChIKey of 4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The InChIKey is NJYGDAJNEQOZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-21-8-10-23(11-9-21)18-30-25(15-12-22-6-4-3-5-7-22)19-29(20-27(30)31)28(32)24-13-16-26(33-2)17-14-24/h3-11,13-14,16-17,25H,12,15,18-20H2,1-2H3.
What are the key properties of 4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one has a molecular weight of 442.56 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 45267215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).