4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid

C17H24N2O4 — CID 139019737

IUPAC4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(CC(=O)N2CCN(CCO)CC2)C(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-13-2-4-14(5-3-13)15(17(22)23)12-16(21)19-8-6-18(7-9-19)10-11-20/h2-5,15,20H,6-12H2,1H3,(H,22,23)
InChIKeyRKOBHNXAHCUMNQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.69
Rot. Bonds6

About 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid

4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid (PubChem CID 139019737) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid
PubChem CID139019737
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(CC(=O)N2CCN(CCO)CC2)C(=O)O)cc1
InChIInChI=1S/C17H24N2O4/c1-13-2-4-14(5-3-13)15(17(22)23)12-16(21)19-8-6-18(7-9-19)10-11-20/h2-5,15,20H,6-12H2,1H3,(H,22,23)
InChIKeyRKOBHNXAHCUMNQ-UHFFFAOYSA-N
XLogP0.69
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 43416163
2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312078
4-[4-[2-(methylamino)-2-oxoethyl]piperidin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid
CID 146106718
3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenylpropanoic acid
CID 64565025
4,4-difluoro-2-(4-methylphenyl)butanoic acid
CID 79436339
4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid
CID 79437298
4-morpholin-4-yl-4-oxo-2-phenylbutanoic acid
CID 82133442
2-amino-2-(4-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 106151658
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-methylphenyl)ethanone
CID 3328297
(2R)-2-(dimethylamino)-1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 97200788
2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one
CID 92723113
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone chloride
CID 53312695

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid (CID 139019737) is 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid is Cc1ccc(C(CC(=O)N2CCN(CCO)CC2)C(=O)O)cc1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid?
The InChIKey is RKOBHNXAHCUMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-13-2-4-14(5-3-13)15(17(22)23)12-16(21)19-8-6-18(7-9-19)10-11-20/h2-5,15,20H,6-12H2,1H3,(H,22,23).
What are the key properties of 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid?
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid has a molecular weight of 320.39 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 139019737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).