4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid

C16H23NO3 — CID 82165926

IUPAC4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
SMILESCc1ccc(C(=O)O)cc1OCCCN1CCCCC1
InChIInChI=1S/C16H23NO3/c1-13-6-7-14(16(18)19)12-15(13)20-11-5-10-17-8-3-2-4-9-17/h6-7,12H,2-5,8-11H2,1H3,(H,18,19)
InChIKeyMUSNQPAMUUPTSJ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.95
Rot. Bonds6

About 4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid

4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid (PubChem CID 82165926) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
PubChem CID82165926
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
SMILESCc1ccc(C(=O)O)cc1OCCCN1CCCCC1
InChIInChI=1S/C16H23NO3/c1-13-6-7-14(16(18)19)12-15(13)20-11-5-10-17-8-3-2-4-9-17/h6-7,12H,2-5,8-11H2,1H3,(H,18,19)
InChIKeyMUSNQPAMUUPTSJ-UHFFFAOYSA-N
XLogP2.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.95
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-iodo-3-(3-pyrrolidin-1-ylpropoxy)benzoic acid
CID 114103663
1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
CID 2923350
1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid
CID 2943843
1-[4-(2,5-dimethylphenoxy)butyl]aziridine
CID 125464507
4-methyl-3-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 45320509
4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 82796589
2-(3-pyrrolidin-1-ylpropoxy)quinoline-6-carboxylic acid;hydrochloride
CID 122585506
1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
CID 2922843
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109
N'-hydroxy-4-methyl-3-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 107912480
1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine
CID 2262772

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid?
The IUPAC name of 4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid (CID 82165926) is 4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid.
What is the SMILES notation for 4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid?
The canonical SMILES for 4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid is Cc1ccc(C(=O)O)cc1OCCCN1CCCCC1.
What is the InChIKey of 4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid?
The InChIKey is MUSNQPAMUUPTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13-6-7-14(16(18)19)12-15(13)20-11-5-10-17-8-3-2-4-9-17/h6-7,12H,2-5,8-11H2,1H3,(H,18,19).
What are the key properties of 4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid?
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid is sourced from PubChem (CID 82165926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).