4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid

C20H21NO3 — CID 174842373

IUPAC4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid
SMILESO=Cc1ccc(N2CCC(Cc3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C20H21NO3/c22-14-17-3-7-19(8-4-17)21-11-9-16(10-12-21)13-15-1-5-18(6-2-15)20(23)24/h1-8,14,16H,9-13H2,(H,23,24)
InChIKeyGHUSLNLNVKVJNI-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.66
Rot. Bonds5

About 4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid

4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid (PubChem CID 174842373) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid
PubChem CID174842373
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid
SMILESO=Cc1ccc(N2CCC(Cc3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C20H21NO3/c22-14-17-3-7-19(8-4-17)21-11-9-16(10-12-21)13-15-1-5-18(6-2-15)20(23)24/h1-8,14,16H,9-13H2,(H,23,24)
InChIKeyGHUSLNLNVKVJNI-UHFFFAOYSA-N
XLogP3.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-benzylpiperidin-1-yl)benzoic acid
CID 22730857
1-[4-(4-benzylpiperidin-1-yl)phenyl]ethanone
CID 39402702
2-amino-1-[4-(4-benzylpiperidin-1-yl)phenyl]ethanone
CID 83971754
4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 166621031
4-(4-aminopiperidin-1-yl)benzoic acid
CID 18617654
4-[4-[[cyclobutyl(ethyl)amino]methyl]piperidin-1-yl]benzoic acid
CID 167041268
4-[(1-methylsulfonylpiperidin-4-yl)methyl]benzoic acid
CID 90488105
4-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(4-formylphenyl)methyl]-5,6-dihydroxy-1,3-diazepan-1-yl]methyl]benzoic acid
CID 54179350
azanium 4-formylbenzoic acid
CID 21271797
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-benzyl-1-[4-(bromomethyl)phenyl]piperidine
CID 107079799
4-(4-decylpiperidin-1-yl)benzoic acid
CID 86127158

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid (CID 174842373) is 4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid is O=Cc1ccc(N2CCC(Cc3ccc(C(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid?
The InChIKey is GHUSLNLNVKVJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c22-14-17-3-7-19(8-4-17)21-11-9-16(10-12-21)13-15-1-5-18(6-2-15)20(23)24/h1-8,14,16H,9-13H2,(H,23,24).
What are the key properties of 4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid?
4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 174842373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).