2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid

C16H22N2O4 — CID 119934690

IUPAC2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid
SMILESCc1cc(C)cc(OCC(=O)N2CCN(CC(=O)O)CC2)c1
InChIInChI=1S/C16H22N2O4/c1-12-7-13(2)9-14(8-12)22-11-15(19)18-5-3-17(4-6-18)10-16(20)21/h7-9H,3-6,10-11H2,1-2H3,(H,20,21)
InChIKeyWEUZUUWQBUGSQX-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.91
Rot. Bonds5

About 2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid

2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid (PubChem CID 119934690) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid
PubChem CID119934690
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid
SMILESCc1cc(C)cc(OCC(=O)N2CCN(CC(=O)O)CC2)c1
InChIInChI=1S/C16H22N2O4/c1-12-7-13(2)9-14(8-12)22-11-15(19)18-5-3-17(4-6-18)10-16(20)21/h7-9H,3-6,10-11H2,1-2H3,(H,20,21)
InChIKeyWEUZUUWQBUGSQX-UHFFFAOYSA-N
XLogP0.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 3334137
1-[2-(3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39361344
2-(3,5-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 21173488
2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid
CID 43521222
2-(3,5-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 2381168
2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 2050633
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445
2-(3,5-dimethylphenoxy)-1-[4-(1,3-thiazol-5-ylmethyl)piperazin-1-yl]ethanone
CID 75518435
2-(3,5-dimethylphenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9048338
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
1-(4-methylphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 110366355
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid (CID 119934690) is 2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid is Cc1cc(C)cc(OCC(=O)N2CCN(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid?
The InChIKey is WEUZUUWQBUGSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-12-7-13(2)9-14(8-12)22-11-15(19)18-5-3-17(4-6-18)10-16(20)21/h7-9H,3-6,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid?
2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid has a molecular weight of 306.36 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 119934690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).