3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid

C21H32N2O3 — CID 122029346

IUPAC3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
SMILESCC1CN(CCC2CCN(Cc3cccc(C(=O)O)c3)CC2)CC(C)O1
InChIInChI=1S/C21H32N2O3/c1-16-13-23(14-17(2)26-16)11-8-18-6-9-22(10-7-18)15-19-4-3-5-20(12-19)21(24)25/h3-5,12,16-18H,6-11,13-15H2,1-2H3,(H,24,25)
InChIKeyYJRIEOMLHCXHJM-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.10
Rot. Bonds6

About 3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid

3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 122029346) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID122029346
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
SMILESCC1CN(CCC2CCN(Cc3cccc(C(=O)O)c3)CC2)CC(C)O1
InChIInChI=1S/C21H32N2O3/c1-16-13-23(14-17(2)26-16)11-8-18-6-9-22(10-7-18)15-19-4-3-5-20(12-19)21(24)25/h3-5,12,16-18H,6-11,13-15H2,1-2H3,(H,24,25)
InChIKeyYJRIEOMLHCXHJM-UHFFFAOYSA-N
XLogP3.10
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-[(2,6-dimethylmorpholin-4-yl)sulfonylmethyl]benzoic acid
CID 43362418
3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid
CID 122028667
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95973871
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 118717670
3-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 55988324
3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758606
3-[(3-acetamidopyrrolidin-1-yl)methyl]benzoic acid
CID 113402458
3-[[(3R)-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 97121773

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid (CID 122029346) is 3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid is CC1CN(CCC2CCN(Cc3cccc(C(=O)O)c3)CC2)CC(C)O1.
What is the InChIKey of 3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is YJRIEOMLHCXHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-16-13-23(14-17(2)26-16)11-8-18-6-9-22(10-7-18)15-19-4-3-5-20(12-19)21(24)25/h3-5,12,16-18H,6-11,13-15H2,1-2H3,(H,24,25).
What are the key properties of 3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 360.50 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122029346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).