(6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one

C27H28N2O3 — CID 122600544

IUPAC(6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one
SMILESCCOc1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIInChI=1S/C27H28N2O3/c1-2-32-25-15-13-23(14-16-25)27(31)28-19-24(17-21-9-5-3-6-10-21)29(26(30)20-28)18-22-11-7-4-8-12-22/h3-16,24H,2,17-20H2,1H3/t24-/m0/s1
InChIKeyNCEOAGBVSQUWGB-DEOSSOPVSA-N
MW428.53 g/mol
LogP4.18
Rot. Bonds7

About (6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one

(6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one (PubChem CID 122600544) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one
PubChem CID122600544
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one
SMILESCCOc1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIInChI=1S/C27H28N2O3/c1-2-32-25-15-13-23(14-16-25)27(31)28-19-24(17-21-9-5-3-6-10-21)29(26(30)20-28)18-22-11-7-4-8-12-22/h3-16,24H,2,17-20H2,1H3/t24-/m0/s1
InChIKeyNCEOAGBVSQUWGB-DEOSSOPVSA-N
XLogP4.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one?
The IUPAC name of (6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one (CID 122600544) is (6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one.
What is the SMILES notation for (6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one?
The canonical SMILES for (6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one is CCOc1ccc(C(=O)N2CC(=O)N(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1.
What is the InChIKey of (6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one?
The InChIKey is NCEOAGBVSQUWGB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-2-32-25-15-13-23(14-16-25)27(31)28-19-24(17-21-9-5-3-6-10-21)29(26(30)20-28)18-22-11-7-4-8-12-22/h3-16,24H,2,17-20H2,1H3/t24-/m0/s1.
What are the key properties of (6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one?
(6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one has a molecular weight of 428.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one is sourced from PubChem (CID 122600544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).