4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid

C25H33NO2 — CID 10762287

IUPAC4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid
SMILESCCCC(CCCc1ccc(C(=O)O)cc1)c1ccccc1N1CCCCC1
InChIInChI=1S/C25H33NO2/c1-2-9-21(11-8-10-20-14-16-22(17-15-20)25(27)28)23-12-4-5-13-24(23)26-18-6-3-7-19-26/h4-5,12-17,21H,2-3,6-11,18-19H2,1H3,(H,27,28)
InChIKeySTIUVCGZPIMANQ-UHFFFAOYSA-N
MW379.54 g/mol
LogP6.28
Rot. Bonds9

About 4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid

4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid (PubChem CID 10762287) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid
PubChem CID10762287
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid
SMILESCCCC(CCCc1ccc(C(=O)O)cc1)c1ccccc1N1CCCCC1
InChIInChI=1S/C25H33NO2/c1-2-9-21(11-8-10-20-14-16-22(17-15-20)25(27)28)23-12-4-5-13-24(23)26-18-6-3-7-19-26/h4-5,12-17,21H,2-3,6-11,18-19H2,1H3,(H,27,28)
InChIKeySTIUVCGZPIMANQ-UHFFFAOYSA-N
XLogP6.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid?
The IUPAC name of 4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid (CID 10762287) is 4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid.
What is the SMILES notation for 4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid?
The canonical SMILES for 4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid is CCCC(CCCc1ccc(C(=O)O)cc1)c1ccccc1N1CCCCC1.
What is the InChIKey of 4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid?
The InChIKey is STIUVCGZPIMANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c1-2-9-21(11-8-10-20-14-16-22(17-15-20)25(27)28)23-12-4-5-13-24(23)26-18-6-3-7-19-26/h4-5,12-17,21H,2-3,6-11,18-19H2,1H3,(H,27,28).
What are the key properties of 4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid?
4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid has a molecular weight of 379.54 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-piperidin-1-ylphenyl)heptyl]benzoic acid is sourced from PubChem (CID 10762287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).