4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid

C17H22N2O5 — CID 2050307

IUPAC4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)CCC(=O)O)CC2)c1
InChIInChI=1S/C17H22N2O5/c1-13-3-2-4-14(11-13)24-12-16(21)19-9-7-18(8-10-19)15(20)5-6-17(22)23/h2-4,11H,5-10,12H2,1H3,(H,22,23)
InChIKeyBGDNYZWRKBHMPM-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.91
Rot. Bonds6

About 4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid

4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 2050307) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
PubChem CID2050307
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)CCC(=O)O)CC2)c1
InChIInChI=1S/C17H22N2O5/c1-13-3-2-4-14(11-13)24-12-16(21)19-9-7-18(8-10-19)15(20)5-6-17(22)23/h2-4,11H,5-10,12H2,1H3,(H,22,23)
InChIKeyBGDNYZWRKBHMPM-UHFFFAOYSA-N
XLogP0.91
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
1-[4-[2-(4-hydroxyphenoxy)acetyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 4739992
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid
CID 171154691
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate
CID 2050328
2-(4-methoxyphenyl)-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 48867699

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid (CID 2050307) is 4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid is Cc1cccc(OCC(=O)N2CCN(C(=O)CCC(=O)O)CC2)c1.
What is the InChIKey of 4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is BGDNYZWRKBHMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-13-3-2-4-14(11-13)24-12-16(21)19-9-7-18(8-10-19)15(20)5-6-17(22)23/h2-4,11H,5-10,12H2,1H3,(H,22,23).
What are the key properties of 4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid?
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 334.37 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 2050307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).