4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid

C16H20N2O4 — CID 119184179

IUPAC4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
SMILESCCC1C(=O)NCCN1C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20N2O4/c1-2-13-15(20)17-9-10-18(13)14(19)8-5-11-3-6-12(7-4-11)16(21)22/h3-4,6-7,13H,2,5,8-10H2,1H3,(H,17,20)(H,21,22)
InChIKeyWUAWVALIINBMOS-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.05
Rot. Bonds5

About 4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid

4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid (PubChem CID 119184179) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
PubChem CID119184179
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
SMILESCCC1C(=O)NCCN1C(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20N2O4/c1-2-13-15(20)17-9-10-18(13)14(19)8-5-11-3-6-12(7-4-11)16(21)22/h3-4,6-7,13H,2,5,8-10H2,1H3,(H,17,20)(H,21,22)
InChIKeyWUAWVALIINBMOS-UHFFFAOYSA-N
XLogP1.05
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 119183130
4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one
CID 63601524
(3S)-3-ethyl-4-(3-piperidin-4-ylpropanoyl)piperazin-2-one
CID 124559943
3-ethyl-4-(3-hydroxy-3-phenylbutanoyl)piperazin-2-one
CID 110025296
3-ethyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one
CID 63600127
4-(4-ethoxybutanoyl)-3-ethylpiperazin-2-one
CID 78947868
2-[4-(2-ethyl-3-oxopiperazine-1-carbonyl)phenoxy]acetic acid
CID 136552744
3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one
CID 63600129
(3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one
CID 136587028
3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
CID 63603860
4-[3-(cyclopropylamino)propanoyl]-3-ethylpiperazin-2-one
CID 63600881
4-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzoic acid
CID 82071367

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid (CID 119184179) is 4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid is CCC1C(=O)NCCN1C(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid?
The InChIKey is WUAWVALIINBMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-2-13-15(20)17-9-10-18(13)14(19)8-5-11-3-6-12(7-4-11)16(21)22/h3-4,6-7,13H,2,5,8-10H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid?
4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid has a molecular weight of 304.35 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119184179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).