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

C23H27N3O3 — CID 10111178

IUPAC2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid
SMILESCN(CC1(O)CCN(CCc2ccc(C#N)cc2)CC1)c1ccccc1C(=O)O
InChIInChI=1S/C23H27N3O3/c1-25(21-5-3-2-4-20(21)22(27)28)17-23(29)11-14-26(15-12-23)13-10-18-6-8-19(16-24)9-7-18/h2-9,29H,10-15,17H2,1H3,(H,27,28)
InChIKeyYMKRKJHTBSNDDV-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.76
Rot. Bonds7

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

2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid (PubChem CID 10111178) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid
PubChem CID10111178
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid
SMILESCN(CC1(O)CCN(CCc2ccc(C#N)cc2)CC1)c1ccccc1C(=O)O
InChIInChI=1S/C23H27N3O3/c1-25(21-5-3-2-4-20(21)22(27)28)17-23(29)11-14-26(15-12-23)13-10-18-6-8-19(16-24)9-7-18/h2-9,29H,10-15,17H2,1H3,(H,27,28)
InChIKeyYMKRKJHTBSNDDV-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 2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid?
The IUPAC name of 2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid (CID 10111178) is 2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid.
What is the SMILES notation for 2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid?
The canonical SMILES for 2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid is CN(CC1(O)CCN(CCc2ccc(C#N)cc2)CC1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid?
The InChIKey is YMKRKJHTBSNDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-25(21-5-3-2-4-20(21)22(27)28)17-23(29)11-14-26(15-12-23)13-10-18-6-8-19(16-24)9-7-18/h2-9,29H,10-15,17H2,1H3,(H,27,28).
What are the key properties of 2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid?
2-[[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 2-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid is sourced from PubChem (CID 10111178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).