3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

C36H46N2O8 — CID 68505494

About 3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 68505494) has the molecular formula C36H46N2O8 and a molecular weight of 634.77 g/mol. Its IUPAC name is 3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
• PubChem CID: 68505494
• Molecular Formula: C36H46N2O8
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.33
• IUPAC Name: 3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCCOc2ccc(C)cc2CCNC(C)=O)cc1
• InChI: InChI=1S/C36H46N2O8/c1-26-9-14-34(29(23-26)15-17-37-27(2)39)45-21-22-46-35-24-38(36(40)41)18-16-32(35)28-10-12-31(13-11-28)44-20-6-19-43-25-30-7-4-5-8-33(30)42-3/h4-5,7-14,23,32,35H,6,15-22,24-25H2,1-3H3,(H,37,39)(H,40,41)
• InChIKey: KUYSBFIZSIRCAQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (CID 68505494) is 3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCCOc2ccc(C)cc2CCNC(C)=O)cc1.

What is the InChIKey of 3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The InChIKey is KUYSBFIZSIRCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O8/c1-26-9-14-34(29(23-26)15-17-37-27(2)39)45-21-22-46-35-24-38(36(40)41)18-16-32(35)28-10-12-31(13-11-28)44-20-6-19-43-25-30-7-4-5-8-33(30)42-3/h4-5,7-14,23,32,35H,6,15-22,24-25H2,1-3H3,(H,37,39)(H,40,41).

What are the key properties of 3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 634.77 g/mol, XLogP of 5.60, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(2-acetamidoethyl)-4-methylphenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68505494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).