3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid

C19H21NO3 — CID 117100164

IUPAC3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C3CCCNC3)cc2)c1
InChIInChI=1S/C19H21NO3/c21-19(22)16-4-1-3-14(11-16)13-23-18-8-6-15(7-9-18)17-5-2-10-20-12-17/h1,3-4,6-9,11,17,20H,2,5,10,12-13H2,(H,21,22)
InChIKeyLTCOQLBOULZMSH-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.43
Rot. Bonds5

About 3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid

3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid (PubChem CID 117100164) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid
PubChem CID117100164
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(C3CCCNC3)cc2)c1
InChIInChI=1S/C19H21NO3/c21-19(22)16-4-1-3-14(11-16)13-23-18-8-6-15(7-9-18)17-5-2-10-20-12-17/h1,3-4,6-9,11,17,20H,2,5,10,12-13H2,(H,21,22)
InChIKeyLTCOQLBOULZMSH-UHFFFAOYSA-N
XLogP3.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride
CID 154574772
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
2-(4-piperidin-3-ylphenoxy)acetamide
CID 117100144
3-[(4-ethylphenoxy)methyl]benzoic acid
CID 891200
2-phenylmethoxy-4-piperidin-3-ylphenol
CID 117455625
2-(3-piperidin-3-ylphenoxy)acetic acid
CID 115040761
2-(4-pyrrolidin-3-ylphenoxy)acetic acid
CID 115032579
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
N-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119283165
3-[[4-(2-carboxy-2-hydroxyethyl)phenoxy]methyl]benzoic acid
CID 141111716
N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-4-piperidin-3-ylbenzamide
CID 72845146
N-(2-phenylmethoxyethyl)-4-[(3S)-piperidin-3-yl]benzamide
CID 99928855

Frequently Asked Questions

What is the IUPAC name of 3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid?
The IUPAC name of 3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid (CID 117100164) is 3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid?
The canonical SMILES for 3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(C3CCCNC3)cc2)c1.
What is the InChIKey of 3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid?
The InChIKey is LTCOQLBOULZMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c21-19(22)16-4-1-3-14(11-16)13-23-18-8-6-15(7-9-18)17-5-2-10-20-12-17/h1,3-4,6-9,11,17,20H,2,5,10,12-13H2,(H,21,22).
What are the key properties of 3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid?
3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-piperidin-3-ylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 117100164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).