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

C23H27N3O3 — CID 12986481

IUPAC4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid
SMILESCN(CC1(O)CCN(CCc2ccc(C#N)cc2)CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H27N3O3/c1-25(21-8-6-20(7-9-21)22(27)28)17-23(29)11-14-26(15-12-23)13-10-18-2-4-19(16-24)5-3-18/h2-9,29H,10-15,17H2,1H3,(H,27,28)
InChIKeyBTPZYVRIMMADTM-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.76
Rot. Bonds7

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

4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid (PubChem CID 12986481) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid
PubChem CID12986481
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid
SMILESCN(CC1(O)CCN(CCc2ccc(C#N)cc2)CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H27N3O3/c1-25(21-8-6-20(7-9-21)22(27)28)17-23(29)11-14-26(15-12-23)13-10-18-2-4-19(16-24)5-3-18/h2-9,29H,10-15,17H2,1H3,(H,27,28)
InChIKeyBTPZYVRIMMADTM-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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Related Compounds

4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate)
CID 159577040
4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid
CID 67371620
3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane
CID 142188870
2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid
CID 10111178
4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxy-2H-pyrrol-3-yl]methyl-methylamino]benzoic acid
CID 142901279
4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid
CID 67372108
4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid
CID 67370931
4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methoxy]benzoic acid;3-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;4-[[4-hydroxy-1-[2-(4-isocyanophenyl)ethyl]piperidin-4-yl]methyl-methylamino]benzoic acid;1-[2-(4-isocyanophenyl)ethyl]-4-[(N-methyl-4-nitroanilino)methyl]piperidin-4-ol;1-[2-(4-isocyanophenyl)ethyl]-4-[[N-methyl-4-(2H-tetrazol-5-yl)anilino]methyl]piperidin-4-ol
CID 160830285
methyl 4-[2-[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzoate;dihydrochloride
CID 18002836
4-[[4-hydroxy-4-[2-(N-methyl-4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]methyl]benzonitrile
CID 21300628
4-[2-[4-hydroxy-4-[2-(4-propan-2-yloxyanilino)ethyl]piperidin-1-yl]ethyl]benzonitrile;dihydrochloride
CID 18002904
4-[(3-cyano-N-methylanilino)methyl]benzoic acid
CID 62981168

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid?
The IUPAC name of 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid (CID 12986481) is 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid?
The canonical SMILES for 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid is CN(CC1(O)CCN(CCc2ccc(C#N)cc2)CC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid?
The InChIKey is BTPZYVRIMMADTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-25(21-8-6-20(7-9-21)22(27)28)17-23(29)11-14-26(15-12-23)13-10-18-2-4-19(16-24)5-3-18/h2-9,29H,10-15,17H2,1H3,(H,27,28).
What are the key properties of 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid?
4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-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]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid is sourced from PubChem (CID 12986481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).