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

C25H33N3O3 — CID 142188870

IUPAC3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane
SMILESCC.CN(CC1(O)CCN(CCc2ccc(C#N)cc2)CC1)c1cccc(C(=O)O)c1
InChIInChI=1S/C23H27N3O3.C2H6/c1-25(21-4-2-3-20(15-21)22(27)28)17-23(29)10-13-26(14-11-23)12-9-18-5-7-19(16-24)8-6-18;1-2/h2-8,15,29H,9-14,17H2,1H3,(H,27,28);1-2H3
InChIKeyVMAYOMHDQDFBGO-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.79
Rot. Bonds7

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

3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane (PubChem CID 142188870) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane.

Molecular Properties

Compound Name3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane
PubChem CID142188870
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane
SMILESCC.CN(CC1(O)CCN(CCc2ccc(C#N)cc2)CC1)c1cccc(C(=O)O)c1
InChIInChI=1S/C23H27N3O3.C2H6/c1-25(21-4-2-3-20(15-21)22(27)28)17-23(29)10-13-26(14-11-23)12-9-18-5-7-19(16-24)8-6-18;1-2/h2-8,15,29H,9-14,17H2,1H3,(H,27,28);1-2H3
InChIKeyVMAYOMHDQDFBGO-UHFFFAOYSA-N
XLogP3.79
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane?
The IUPAC name of 3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane (CID 142188870) is 3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane.
What is the SMILES notation for 3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane?
The canonical SMILES for 3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane is CC.CN(CC1(O)CCN(CCc2ccc(C#N)cc2)CC1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane?
The InChIKey is VMAYOMHDQDFBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3.C2H6/c1-25(21-4-2-3-20(15-21)22(27)28)17-23(29)10-13-26(14-11-23)12-9-18-5-7-19(16-24)8-6-18;1-2/h2-8,15,29H,9-14,17H2,1H3,(H,27,28);1-2H3.
What are the key properties of 3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane?
3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane has a molecular weight of 423.56 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;ethane is sourced from PubChem (CID 142188870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).