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

C20H20N2O3 — CID 122028993

IUPAC4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
SMILESN#Cc1ccc(OC2CCN(Cc3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C20H20N2O3/c21-13-15-3-7-18(8-4-15)25-19-9-11-22(12-10-19)14-16-1-5-17(6-2-16)20(23)24/h1-8,19H,9-12,14H2,(H,23,24)
InChIKeyVHJSNJOHTYSDAB-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.30
Rot. Bonds5

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

4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid (PubChem CID 122028993) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
PubChem CID122028993
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
SMILESN#Cc1ccc(OC2CCN(Cc3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C20H20N2O3/c21-13-15-3-7-18(8-4-15)25-19-9-11-22(12-10-19)14-16-1-5-17(6-2-16)20(23)24/h1-8,19H,9-12,14H2,(H,23,24)
InChIKeyVHJSNJOHTYSDAB-UHFFFAOYSA-N
XLogP3.30
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile
CID 62917204
disodium;4-fluorobenzonitrile;hydride;1-(pyridin-4-ylmethyl)piperidin-4-ol;1-(pyridin-4-ylmethyl)piperidin-4-one;4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzoic acid;4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzonitrile;hydroxide
CID 157129298
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
N-[1-[(3Z,5Z)-6-amino-2-methylidenehexa-3,5-dienyl]piperidin-4-yl]-4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]oxybenzamide
CID 89260620
4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073232
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 66710665
4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 147998367
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidine-1-carbonyl]pyridine-2-carboxamide
CID 66710397
4-[4-(4-cyanophenoxy)cyclohexyl]oxypiperidine-1-carboxylic acid
CID 71224929
4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073589
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 66710469

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid (CID 122028993) is 4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid is N#Cc1ccc(OC2CCN(Cc3ccc(C(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is VHJSNJOHTYSDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c21-13-15-3-7-18(8-4-15)25-19-9-11-22(12-10-19)14-16-1-5-17(6-2-16)20(23)24/h1-8,19H,9-12,14H2,(H,23,24).
What are the key properties of 4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid?
4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 336.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122028993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).