4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid

C29H33N3O4 — CID 69400413

About 4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid

4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 69400413) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
• PubChem CID: 69400413
• Molecular Formula: C29H33N3O4
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.25
• IUPAC Name: 4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
• SMILES: CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@H]1CCCCN1Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C29H33N3O4/c1-31(20-25-7-5-6-18-32(25)19-22-10-12-23(13-11-22)29(34)35)21-28(33)30-24-14-16-27(17-15-24)36-26-8-3-2-4-9-26/h2-4,8-17,25H,5-7,18-21H2,1H3,(H,30,33)(H,34,35)/t25-/m1/s1
• InChIKey: DDVLRGSETVUFGC-RUZDIDTESA-N
• XLogP: 5.10
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid (CID 69400413) is 4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid.

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

The canonical SMILES for 4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@H]1CCCCN1Cc1ccc(C(=O)O)cc1.

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

The InChIKey is DDVLRGSETVUFGC-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33N3O4/c1-31(20-25-7-5-6-18-32(25)19-22-10-12-23(13-11-22)29(34)35)21-28(33)30-24-14-16-27(17-15-24)36-26-8-3-2-4-9-26/h2-4,8-17,25H,5-7,18-21H2,1H3,(H,30,33)(H,34,35)/t25-/m1/s1.

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

4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 487.60 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 69400413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).