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

C16H22N2O4 — CID 4605707

IUPAC4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCCOc1ccccc1N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C16H22N2O4/c1-2-22-14-6-4-3-5-13(14)17-9-11-18(12-10-17)15(19)7-8-16(20)21/h3-6H,2,7-12H2,1H3,(H,20,21)
InChIKeyGBAGTJNAAZXLNH-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.60
Rot. Bonds6

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

4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 4605707) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID4605707
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCCOc1ccccc1N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C16H22N2O4/c1-2-22-14-6-4-3-5-13(14)17-9-11-18(12-10-17)15(19)7-8-16(20)21/h3-6H,2,7-12H2,1H3,(H,20,21)
InChIKeyGBAGTJNAAZXLNH-UHFFFAOYSA-N
XLogP1.60
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 9415450
4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368
1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9069021
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 78781102
2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4810972
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346325
tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate
CID 9068973
(3aS,7aR)-2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7923175
3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 110185748
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78782303
[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]-phenylmethanone
CID 9415493
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135554900

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid (CID 4605707) is 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid is CCOc1ccccc1N1CCN(C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is GBAGTJNAAZXLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-2-22-14-6-4-3-5-13(14)17-9-11-18(12-10-17)15(19)7-8-16(20)21/h3-6H,2,7-12H2,1H3,(H,20,21).
What are the key properties of 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid?
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 4605707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).