(6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one

C29H32N2O3 — CID 122600885

IUPAC(6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCCOc1ccc(C(=O)N2CC(=O)N(Cc3cccc(C)c3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C29H32N2O3/c1-3-34-27-16-13-25(14-17-27)29(33)30-20-26(15-12-23-9-5-4-6-10-23)31(28(32)21-30)19-24-11-7-8-22(2)18-24/h4-11,13-14,16-18,26H,3,12,15,19-21H2,1-2H3/t26-/m0/s1
InChIKeyUPHHESFOOZOEAS-SANMLTNESA-N
MW456.59 g/mol
LogP4.88
Rot. Bonds8

About (6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one

(6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (PubChem CID 122600885) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
PubChem CID122600885
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCCOc1ccc(C(=O)N2CC(=O)N(Cc3cccc(C)c3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C29H32N2O3/c1-3-34-27-16-13-25(14-17-27)29(33)30-20-26(15-12-23-9-5-4-6-10-23)31(28(32)21-30)19-24-11-7-8-22(2)18-24/h4-11,13-14,16-18,26H,3,12,15,19-21H2,1-2H3/t26-/m0/s1
InChIKeyUPHHESFOOZOEAS-SANMLTNESA-N
XLogP4.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The IUPAC name of (6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (CID 122600885) is (6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for (6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for (6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is CCOc1ccc(C(=O)N2CC(=O)N(Cc3cccc(C)c3)[C@@H](CCc3ccccc3)C2)cc1.
What is the InChIKey of (6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The InChIKey is UPHHESFOOZOEAS-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N2O3/c1-3-34-27-16-13-25(14-17-27)29(33)30-20-26(15-12-23-9-5-4-6-10-23)31(28(32)21-30)19-24-11-7-8-22(2)18-24/h4-11,13-14,16-18,26H,3,12,15,19-21H2,1-2H3/t26-/m0/s1.
What are the key properties of (6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
(6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one has a molecular weight of 456.59 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(4-ethoxybenzoyl)-1-[(3-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 122600885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).