4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid

C23H27N3O3 — CID 67371620

IUPAC4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid
SMILESCN(CC1(O)CCCN(CCc2ccc(C#N)cc2)C1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H27N3O3/c1-25(21-9-7-20(8-10-21)22(27)28)16-23(29)12-2-13-26(17-23)14-11-18-3-5-19(15-24)6-4-18/h3-10,29H,2,11-14,16-17H2,1H3,(H,27,28)
InChIKeyRIRJIEXIFKLTQQ-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.76
Rot. Bonds7

About 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid

4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid (PubChem CID 67371620) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid
PubChem CID67371620
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid
SMILESCN(CC1(O)CCCN(CCc2ccc(C#N)cc2)C1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H27N3O3/c1-25(21-9-7-20(8-10-21)22(27)28)16-23(29)12-2-13-26(17-23)14-11-18-3-5-19(15-24)6-4-18/h3-10,29H,2,11-14,16-17H2,1H3,(H,27,28)
InChIKeyRIRJIEXIFKLTQQ-UHFFFAOYSA-N
XLogP2.76
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid?
The IUPAC name of 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid (CID 67371620) is 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid?
The canonical SMILES for 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid is CN(CC1(O)CCCN(CCc2ccc(C#N)cc2)C1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid?
The InChIKey is RIRJIEXIFKLTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-25(21-9-7-20(8-10-21)22(27)28)16-23(29)12-2-13-26(17-23)14-11-18-3-5-19(15-24)6-4-18/h3-10,29H,2,11-14,16-17H2,1H3,(H,27,28).
What are the key properties of 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid?
4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid has a molecular weight of 393.49 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid is sourced from PubChem (CID 67371620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).