2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid

C14H18N2O3 — CID 135263317

IUPAC2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
SMILESCC(=O)N1CCN(c2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C14H18N2O3/c1-11(17)15-6-8-16(9-7-15)13-4-2-12(3-5-13)10-14(18)19/h2-5H,6-10H2,1H3,(H,18,19)
InChIKeyOPJBXEUYZXYMKN-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.98
Rot. Bonds3

About 2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid

2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid (PubChem CID 135263317) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
PubChem CID135263317
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid
SMILESCC(=O)N1CCN(c2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C14H18N2O3/c1-11(17)15-6-8-16(9-7-15)13-4-2-12(3-5-13)10-14(18)19/h2-5H,6-10H2,1H3,(H,18,19)
InChIKeyOPJBXEUYZXYMKN-UHFFFAOYSA-N
XLogP0.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075
1-[4-[4-[2-(4-methylphenyl)ethyl]phenyl]piperazin-1-yl]ethanone
CID 59546040
1-[4-[4-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 43280986
2-[5-(4-acetylpiperazin-1-yl)-2-fluorophenyl]acetic acid
CID 142405531
1-[4-(4-ethylphenyl)-1,4-diazepan-1-yl]ethanone
CID 70827633
2-[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid
CID 22399310
1-[4-[4-[(cyclopropylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 43280982
3-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(carboxyamino)propanoic acid
CID 170451593
2-[4-(3-hydroxyazetidin-1-yl)phenyl]acetic acid
CID 83820204
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride
CID 139735158
1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 174657242

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid (CID 135263317) is 2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid is CC(=O)N1CCN(c2ccc(CC(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid?
The InChIKey is OPJBXEUYZXYMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-11(17)15-6-8-16(9-7-15)13-4-2-12(3-5-13)10-14(18)19/h2-5H,6-10H2,1H3,(H,18,19).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid?
2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid has a molecular weight of 262.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)phenyl]acetic acid is sourced from PubChem (CID 135263317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).