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

C22H35NO2 — CID 86127158

IUPAC4-(4-decylpiperidin-1-yl)benzoic acid
SMILESCCCCCCCCCCC1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-19-15-17-23(18-16-19)21-13-11-20(12-14-21)22(24)25/h11-14,19H,2-10,15-18H2,1H3,(H,24,25)
InChIKeyZWOURLSTNLSSOZ-UHFFFAOYSA-N
MW345.53 g/mol
LogP6.13
Rot. Bonds11

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

4-(4-decylpiperidin-1-yl)benzoic acid (PubChem CID 86127158) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 4-(4-decylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-decylpiperidin-1-yl)benzoic acid
PubChem CID86127158
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name4-(4-decylpiperidin-1-yl)benzoic acid
SMILESCCCCCCCCCCC1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-19-15-17-23(18-16-19)21-13-11-20(12-14-21)22(24)25/h11-14,19H,2-10,15-18H2,1H3,(H,24,25)
InChIKeyZWOURLSTNLSSOZ-UHFFFAOYSA-N
XLogP6.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-pentylcyclohexyl)piperazin-1-yl]benzoic acid
CID 22713170
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
4-butyl-1-(4-methylphenyl)piperidine
CID 54491585
4-[4-(4-hexoxyphenyl)piperazin-1-yl]benzoic acid
CID 11058060
4-(4-aminopiperidin-1-yl)benzoic acid
CID 18617654
4-(4-benzylpiperidin-1-yl)benzoic acid
CID 22730857
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
4-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]benzoic acid
CID 167041268
butyl 4-(4-ethylpiperidin-1-yl)benzoate
CID 156711589
(4-pyrrolidin-1-ylphenyl) 4-pentylcyclohexane-1-carboxylate
CID 102132847
[3-fluoro-4-[(2S)-1,1,1-trifluorooctan-2-yl]phenyl] 4-(4-decylpiperidin-1-yl)benzoate
CID 139911823

Frequently Asked Questions

What is the IUPAC name of 4-(4-decylpiperidin-1-yl)benzoic acid?
The IUPAC name of 4-(4-decylpiperidin-1-yl)benzoic acid (CID 86127158) is 4-(4-decylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-decylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 4-(4-decylpiperidin-1-yl)benzoic acid is CCCCCCCCCCC1CCN(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-(4-decylpiperidin-1-yl)benzoic acid?
The InChIKey is ZWOURLSTNLSSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-19-15-17-23(18-16-19)21-13-11-20(12-14-21)22(24)25/h11-14,19H,2-10,15-18H2,1H3,(H,24,25).
What are the key properties of 4-(4-decylpiperidin-1-yl)benzoic acid?
4-(4-decylpiperidin-1-yl)benzoic acid has a molecular weight of 345.53 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-decylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 86127158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).