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

C22H23N3O3 — CID 142901279

IUPAC4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxy-2H-pyrrol-3-yl]methyl-methylamino]benzoic acid
SMILESCN(CC1(O)C=CN(CCc2ccc(C#N)cc2)C1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H23N3O3/c1-24(20-8-6-19(7-9-20)21(26)27)15-22(28)11-13-25(16-22)12-10-17-2-4-18(14-23)5-3-17/h2-9,11,13,28H,10,12,15-16H2,1H3,(H,26,27)
InChIKeyZQSXJBLCTRVPFD-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.50
Rot. Bonds7

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

4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxy-2H-pyrrol-3-yl]methyl-methylamino]benzoic acid (PubChem CID 142901279) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxy-2H-pyrrol-3-yl]methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxy-2H-pyrrol-3-yl]methyl-methylamino]benzoic acid
PubChem CID142901279
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxy-2H-pyrrol-3-yl]methyl-methylamino]benzoic acid
SMILESCN(CC1(O)C=CN(CCc2ccc(C#N)cc2)C1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H23N3O3/c1-24(20-8-6-19(7-9-20)21(26)27)15-22(28)11-13-25(16-22)12-10-17-2-4-18(14-23)5-3-17/h2-9,11,13,28H,10,12,15-16H2,1H3,(H,26,27)
InChIKeyZQSXJBLCTRVPFD-UHFFFAOYSA-N
XLogP2.50
TPSA87.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.50
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
CID 12986481
4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxypiperidin-3-yl]methyl-methylamino]benzoic acid
CID 67371620
4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methyl-methylamino]benzoic acid;scandium(3+);tris(trifluoromethanesulfonate)
CID 159577040
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]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid
CID 67372108
4-[(3-cyano-N-methylanilino)methyl]benzoic acid
CID 62981168
4-[(3-hydroxyazetidin-3-yl)methyl-methylamino]benzoic acid
CID 67370931
4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55025728
4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62981009
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
4-[2-(N-methylanilino)acetyl]benzonitrile
CID 43227448

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxy-2H-pyrrol-3-yl]methyl-methylamino]benzoic acid?
The IUPAC name of 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxy-2H-pyrrol-3-yl]methyl-methylamino]benzoic acid (CID 142901279) is 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxy-2H-pyrrol-3-yl]methyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxy-2H-pyrrol-3-yl]methyl-methylamino]benzoic acid?
The canonical SMILES for 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxy-2H-pyrrol-3-yl]methyl-methylamino]benzoic acid is CN(CC1(O)C=CN(CCc2ccc(C#N)cc2)C1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxy-2H-pyrrol-3-yl]methyl-methylamino]benzoic acid?
The InChIKey is ZQSXJBLCTRVPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-24(20-8-6-19(7-9-20)21(26)27)15-22(28)11-13-25(16-22)12-10-17-2-4-18(14-23)5-3-17/h2-9,11,13,28H,10,12,15-16H2,1H3,(H,26,27).
What are the key properties of 4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxy-2H-pyrrol-3-yl]methyl-methylamino]benzoic acid?
4-[[1-[2-(4-cyanophenyl)ethyl]-3-hydroxy-2H-pyrrol-3-yl]methyl-methylamino]benzoic acid has a molecular weight of 377.44 g/mol, XLogP of 2.50, 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-hydroxy-2H-pyrrol-3-yl]methyl-methylamino]benzoic acid is sourced from PubChem (CID 142901279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).