(2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid

C23H28N2O4 — CID 7549533

IUPAC(2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1ccc(C(=O)C[C@@H](C(=O)O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-2-29-20-10-8-19(9-11-20)22(26)16-21(23(27)28)25-14-12-24(13-15-25)17-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyHQEKVNPSYJAHPG-NRFANRHFSA-N
MW396.49 g/mol
LogP2.93
Rot. Bonds9

About (2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid

(2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid (PubChem CID 7549533) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid
PubChem CID7549533
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid
SMILESCCOc1ccc(C(=O)C[C@@H](C(=O)O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-2-29-20-10-8-19(9-11-20)22(26)16-21(23(27)28)25-14-12-24(13-15-25)17-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3,(H,27,28)/t21-/m0/s1
InChIKeyHQEKVNPSYJAHPG-NRFANRHFSA-N
XLogP2.93
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 7549548
2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one
CID 174716687
1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366705
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011
1-(4-ethoxyphenyl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 5024671
N-(benzylcarbamoyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55470639
2-(4-benzylpiperazin-1-yl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 44902030
1-[(4-ethoxyphenyl)methyl]-4-phenylpiperazine
CID 763918
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 46663177
(2R)-2-amino-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 720517

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid (CID 7549533) is (2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid is CCOc1ccc(C(=O)C[C@@H](C(=O)O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of (2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
The InChIKey is HQEKVNPSYJAHPG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-2-29-20-10-8-19(9-11-20)22(26)16-21(23(27)28)25-14-12-24(13-15-25)17-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3,(H,27,28)/t21-/m0/s1.
What are the key properties of (2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid?
(2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid has a molecular weight of 396.49 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzylpiperazin-1-yl)-4-(4-ethoxyphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 7549533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).