4-(4-hexylpiperazin-1-yl)benzoic acid

C17H26N2O2 — CID 167523734

IUPAC4-(4-hexylpiperazin-1-yl)benzoic acid
SMILESCCCCCCN1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C17H26N2O2/c1-2-3-4-5-10-18-11-13-19(14-12-18)16-8-6-15(7-9-16)17(20)21/h6-9H,2-5,10-14H2,1H3,(H,20,21)
InChIKeyWQPPDRCIYALOPE-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.09
Rot. Bonds7

About 4-(4-hexylpiperazin-1-yl)benzoic acid

4-(4-hexylpiperazin-1-yl)benzoic acid (PubChem CID 167523734) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-(4-hexylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-hexylpiperazin-1-yl)benzoic acid
PubChem CID167523734
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name4-(4-hexylpiperazin-1-yl)benzoic acid
SMILESCCCCCCN1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C17H26N2O2/c1-2-3-4-5-10-18-11-13-19(14-12-18)16-8-6-15(7-9-16)17(20)21/h6-9H,2-5,10-14H2,1H3,(H,20,21)
InChIKeyWQPPDRCIYALOPE-UHFFFAOYSA-N
XLogP3.09
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(4-hexylpiperazin-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
4-(4-decylpiperidin-1-yl)benzoic acid
CID 86127158
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid
CID 175746018
5-(4-decyl-1,4,7,10-tetrazacyclododec-1-yl)benzene-1,3-dicarboxylic acid
CID 67640955
1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 90698540
4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid
CID 22713170
4-(4-pentyl-1,4-diazepan-1-yl)aniline
CID 28809134
2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid
CID 46199361
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
ethyl 4-[4-(4-octoxyphenyl)piperazin-1-yl]butanoate
CID 118389815

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexylpiperazin-1-yl)benzoic acid?
The IUPAC name of 4-(4-hexylpiperazin-1-yl)benzoic acid (CID 167523734) is 4-(4-hexylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-hexylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 4-(4-hexylpiperazin-1-yl)benzoic acid is CCCCCCN1CCN(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-(4-hexylpiperazin-1-yl)benzoic acid?
The InChIKey is WQPPDRCIYALOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-2-3-4-5-10-18-11-13-19(14-12-18)16-8-6-15(7-9-16)17(20)21/h6-9H,2-5,10-14H2,1H3,(H,20,21).
What are the key properties of 4-(4-hexylpiperazin-1-yl)benzoic acid?
4-(4-hexylpiperazin-1-yl)benzoic acid has a molecular weight of 290.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 167523734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).