2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid

C14H17ClN2O4 — CID 43521222

IUPAC2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)COc2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2O4/c15-11-2-1-3-12(8-11)21-10-13(18)17-6-4-16(5-7-17)9-14(19)20/h1-3,8H,4-7,9-10H2,(H,19,20)
InChIKeyCOLZNUYISRRFQV-UHFFFAOYSA-N
MW312.75 g/mol
LogP0.95
Rot. Bonds5

About 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid

2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid (PubChem CID 43521222) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid
PubChem CID43521222
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)COc2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2O4/c15-11-2-1-3-12(8-11)21-10-13(18)17-6-4-16(5-7-17)9-14(19)20/h1-3,8H,4-7,9-10H2,(H,19,20)
InChIKeyCOLZNUYISRRFQV-UHFFFAOYSA-N
XLogP0.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(3-chlorophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 78979812
2-(3-chlorophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984584
2-[4-[2-(3,5-dimethylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 119934690
1-(4-benzylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)ethanone
CID 22264923
3-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43428056
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-iodophenoxy)ethanone
CID 60610058
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445
2-(3-chlorophenoxy)-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 7601296
2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanethioamide
CID 63336504
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 2050633

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid (CID 43521222) is 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)COc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid?
The InChIKey is COLZNUYISRRFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-11-2-1-3-12(8-11)21-10-13(18)17-6-4-16(5-7-17)9-14(19)20/h1-3,8H,4-7,9-10H2,(H,19,20).
What are the key properties of 2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid?
2-[4-[2-(3-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid has a molecular weight of 312.75 g/mol, XLogP of 0.95, 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-chlorophenoxy)acetyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).