4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid

C21H25NO3 — CID 68967376

IUPAC4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid
SMILESCC(c1ccc(C(=O)O)cc1)C1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25NO3/c1-16(18-7-9-19(10-8-18)20(23)24)21(25)11-13-22(14-12-21)15-17-5-3-2-4-6-17/h2-10,16,25H,11-15H2,1H3,(H,23,24)
InChIKeyXGRJNWZGWZVOIB-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.52
Rot. Bonds5

About 4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid

4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid (PubChem CID 68967376) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid
PubChem CID68967376
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid
SMILESCC(c1ccc(C(=O)O)cc1)C1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25NO3/c1-16(18-7-9-19(10-8-18)20(23)24)21(25)11-13-22(14-12-21)15-17-5-3-2-4-6-17/h2-10,16,25H,11-15H2,1H3,(H,23,24)
InChIKeyXGRJNWZGWZVOIB-UHFFFAOYSA-N
XLogP3.52
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-1-[(1-benzyl-3-hydroxypyrrolidine-3-carbonyl)amino]ethyl]benzoic acid
CID 166297213
3-(1-benzyl-4-hydroxypiperidin-4-yl)pentan-2-one
CID 145155415
2-(1-benzyl-3-hydroxypyrrolidin-3-yl)propanoic acid
CID 55071707
1-benzyl-4-(2-methylpropyl)piperidin-4-ol
CID 83693176
tert-butyl 2-amino-2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate
CID 69414976
methyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)butanoate
CID 62394914
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
1-benzyl-3-(difluoromethyl)pyrrolidin-3-ol
CID 80605715
4-[[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl]benzoic acid
CID 56758982
1-benzyl-4-[bis[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol
CID 11497364
2-(1-benzyl-4-hydroxypiperidin-4-yl)-2,2-difluoroacetic acid
CID 62399064
4-(3-azaspiro[5.5]undecan-3-ylmethyl)benzoic acid
CID 62935868

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid?
The IUPAC name of 4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid (CID 68967376) is 4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid.
What is the SMILES notation for 4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid?
The canonical SMILES for 4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid is CC(c1ccc(C(=O)O)cc1)C1(O)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid?
The InChIKey is XGRJNWZGWZVOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-16(18-7-9-19(10-8-18)20(23)24)21(25)11-13-22(14-12-21)15-17-5-3-2-4-6-17/h2-10,16,25H,11-15H2,1H3,(H,23,24).
What are the key properties of 4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid?
4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid has a molecular weight of 339.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]benzoic acid is sourced from PubChem (CID 68967376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).