2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid

C20H32N2O2 — CID 46199361

IUPAC2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid
SMILESCCCCCCCCc1ccc(N2CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)22-15-13-21(14-16-22)17-20(23)24/h9-12H,2-8,13-17H2,1H3,(H,23,24)
InChIKeyCITUJLMMCBAAQM-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.80
Rot. Bonds10

About 2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid

2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid (PubChem CID 46199361) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid
PubChem CID46199361
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid
SMILESCCCCCCCCc1ccc(N2CCN(CC(=O)O)CC2)cc1
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)22-15-13-21(14-16-22)17-20(23)24/h9-12H,2-8,13-17H2,1H3,(H,23,24)
InChIKeyCITUJLMMCBAAQM-UHFFFAOYSA-N
XLogP3.80
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-pentylphenyl)pyrrolidine
CID 168512151
1-(4-heptylphenyl)piperidin-4-one
CID 59549861
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone
CID 170861609
(2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007817
(2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007794
4-[4-(6-phenylhexyl)piperazin-1-yl]phenol
CID 69479444
2-(4-butylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 38809706
4-(4-chlorophenyl)-1-(4-heptylphenyl)piperidin-4-ol
CID 59545535
4-hexyl-N-[4-(4-pentanoylpiperazin-1-yl)phenyl]benzamide
CID 3666746
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
2-(4-methylpiperazin-1-yl)-1-[4-(4-pentylphenyl)phenyl]ethanone
CID 170861866

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid (CID 46199361) is 2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid is CCCCCCCCc1ccc(N2CCN(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid?
The InChIKey is CITUJLMMCBAAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)22-15-13-21(14-16-22)17-20(23)24/h9-12H,2-8,13-17H2,1H3,(H,23,24).
What are the key properties of 2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid?
2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid has a molecular weight of 332.49 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 46199361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).