3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid

C23H30N2O3 — CID 122029023

IUPAC3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1)CC1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C23H30N2O3/c1-24(16-19-6-5-9-21(14-19)23(27)28)15-18-10-12-25(13-11-18)17-22(26)20-7-3-2-4-8-20/h2-9,14,18,22,26H,10-13,15-17H2,1H3,(H,27,28)
InChIKeyGSCZBRBZGPZWJX-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.26
Rot. Bonds8

About 3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid

3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 122029023) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid
PubChem CID122029023
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1)CC1CCN(CC(O)c2ccccc2)CC1
InChIInChI=1S/C23H30N2O3/c1-24(16-19-6-5-9-21(14-19)23(27)28)15-18-10-12-25(13-11-18)17-22(26)20-7-3-2-4-8-20/h2-9,14,18,22,26H,10-13,15-17H2,1H3,(H,27,28)
InChIKeyGSCZBRBZGPZWJX-UHFFFAOYSA-N
XLogP3.26
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid with MolForge

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Related Compounds

2-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]-N-methyl-N-(1-phenylethyl)acetamide
CID 86895161
2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-1-phenylethanol
CID 110898679
(1S)-2-[4-[[methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]piperidin-1-yl]-1-phenylethanol
CID 95289588
(1S)-2-[4-[[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]methyl]piperidin-1-yl]-1-phenylethanol
CID 95292947
2-[4-[[methyl-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]piperidin-1-yl]-1-phenylethanol
CID 86895167
1-phenyl-2-(4-propylpiperidin-1-yl)ethanol
CID 62206996
3-[[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95344064
3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95344063
2-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]-1-phenylethanol
CID 111635011
3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 122028578
3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide
CID 63236274
(3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875254

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid (CID 122029023) is 3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid is CN(Cc1cccc(C(=O)O)c1)CC1CCN(CC(O)c2ccccc2)CC1.
What is the InChIKey of 3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid?
The InChIKey is GSCZBRBZGPZWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-24(16-19-6-5-9-21(14-19)23(27)28)15-18-10-12-25(13-11-18)17-22(26)20-7-3-2-4-8-20/h2-9,14,18,22,26H,10-13,15-17H2,1H3,(H,27,28).
What are the key properties of 3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid?
3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 382.50 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 122029023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).