4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid

C22H34N2O2 — CID 22713170

IUPAC4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid
SMILESCCCCCC1CCC(N2CCN(c3ccc(C(=O)O)cc3)CC2)CC1
InChIInChI=1S/C22H34N2O2/c1-2-3-4-5-18-6-10-20(11-7-18)23-14-16-24(17-15-23)21-12-8-19(9-13-21)22(25)26/h8-9,12-13,18,20H,2-7,10-11,14-17H2,1H3,(H,25,26)
InChIKeyLWUKXCANBQSJDW-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.65
Rot. Bonds7

About 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid

4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid (PubChem CID 22713170) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid
PubChem CID22713170
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid
SMILESCCCCCC1CCC(N2CCN(c3ccc(C(=O)O)cc3)CC2)CC1
InChIInChI=1S/C22H34N2O2/c1-2-3-4-5-18-6-10-20(11-7-18)23-14-16-24(17-15-23)21-12-8-19(9-13-21)22(25)26/h8-9,12-13,18,20H,2-7,10-11,14-17H2,1H3,(H,25,26)
InChIKeyLWUKXCANBQSJDW-UHFFFAOYSA-N
XLogP4.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-decylpiperidin-1-yl)benzoic acid
CID 86127158
4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid
CID 69089179
4-(4-pentylpiperidin-1-yl)cyclohexane-1-carboxylic acid
CID 12809532
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid
CID 52983630
1-[4-[4-(4-tert-butylcyclohexyl)piperazin-1-yl]phenyl]ethanone
CID 2846303
(4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 102132847
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanone
CID 10149338

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid (CID 22713170) is 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid is CCCCCC1CCC(N2CCN(c3ccc(C(=O)O)cc3)CC2)CC1.
What is the InChIKey of 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid?
The InChIKey is LWUKXCANBQSJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-2-3-4-5-18-6-10-20(11-7-18)23-14-16-24(17-15-23)21-12-8-19(9-13-21)22(25)26/h8-9,12-13,18,20H,2-7,10-11,14-17H2,1H3,(H,25,26).
What are the key properties of 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid?
4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid has a molecular weight of 358.53 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 22713170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).