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

C29H32N2O4 — CID 122600743

IUPAC(6S)-4-(4-ethoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCCOc1ccc(C(=O)N2CC(=O)N(Cc3cccc(OC)c3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C29H32N2O4/c1-3-35-26-16-13-24(14-17-26)29(33)30-20-25(15-12-22-8-5-4-6-9-22)31(28(32)21-30)19-23-10-7-11-27(18-23)34-2/h4-11,13-14,16-18,25H,3,12,15,19-21H2,1-2H3/t25-/m0/s1
InChIKeyRXFHUVLIUCKKNG-VWLOTQADSA-N
MW472.59 g/mol
LogP4.58
Rot. Bonds9

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

(6S)-4-(4-ethoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (PubChem CID 122600743) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is (6S)-4-(4-ethoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name(6S)-4-(4-ethoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
PubChem CID122600743
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name(6S)-4-(4-ethoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
SMILESCCOc1ccc(C(=O)N2CC(=O)N(Cc3cccc(OC)c3)[C@@H](CCc3ccccc3)C2)cc1
InChIInChI=1S/C29H32N2O4/c1-3-35-26-16-13-24(14-17-26)29(33)30-20-25(15-12-22-8-5-4-6-9-22)31(28(32)21-30)19-23-10-7-11-27(18-23)34-2/h4-11,13-14,16-18,25H,3,12,15,19-21H2,1-2H3/t25-/m0/s1
InChIKeyRXFHUVLIUCKKNG-VWLOTQADSA-N
XLogP4.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-(4-ethoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The IUPAC name of (6S)-4-(4-ethoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one (CID 122600743) is (6S)-4-(4-ethoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for (6S)-4-(4-ethoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for (6S)-4-(4-ethoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is CCOc1ccc(C(=O)N2CC(=O)N(Cc3cccc(OC)c3)[C@@H](CCc3ccccc3)C2)cc1.
What is the InChIKey of (6S)-4-(4-ethoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
The InChIKey is RXFHUVLIUCKKNG-VWLOTQADSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-3-35-26-16-13-24(14-17-26)29(33)30-20-25(15-12-22-8-5-4-6-9-22)31(28(32)21-30)19-23-10-7-11-27(18-23)34-2/h4-11,13-14,16-18,25H,3,12,15,19-21H2,1-2H3/t25-/m0/s1.
What are the key properties of (6S)-4-(4-ethoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one?
(6S)-4-(4-ethoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one has a molecular weight of 472.59 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(4-ethoxybenzoyl)-1-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 122600743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).