4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid

C32H34N4O4 — CID 69410266

About 4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid

4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid (PubChem CID 69410266) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid
• PubChem CID: 69410266
• Molecular Formula: C32H34N4O4
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.26
• IUPAC Name: 4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid
• SMILES: CN(CC(=O)Nc1ccc(Oc2ccc(-n3cccc3)cc2)cc1)C1CCN(Cc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C32H34N4O4/c1-34(27-16-20-35(21-17-27)22-24-4-6-25(7-5-24)32(38)39)23-31(37)33-26-8-12-29(13-9-26)40-30-14-10-28(11-15-30)36-18-2-3-19-36/h2-15,18-19,27H,16-17,20-23H2,1H3,(H,33,37)(H,38,39)
• InChIKey: UNGOZCRLZATGMD-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid?

The IUPAC name of 4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid (CID 69410266) is 4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid is CN(CC(=O)Nc1ccc(Oc2ccc(-n3cccc3)cc2)cc1)C1CCN(Cc2ccc(C(=O)O)cc2)CC1.

What is the InChIKey of 4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid?

The InChIKey is UNGOZCRLZATGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-34(27-16-20-35(21-17-27)22-24-4-6-25(7-5-24)32(38)39)23-31(37)33-26-8-12-29(13-9-26)40-30-14-10-28(11-15-30)36-18-2-3-19-36/h2-15,18-19,27H,16-17,20-23H2,1H3,(H,33,37)(H,38,39).

What are the key properties of 4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid?

4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 538.65 g/mol, XLogP of 5.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[methyl-[2-oxo-2-[4-(4-pyrrol-1-ylphenoxy)anilino]ethyl]amino]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 69410266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).