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

C34H42N2O8 — CID 68500517

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

4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropanoylamino)phenyl]methoxy]piperidine-1-carboxylic acid (PubChem CID 68500517) has the molecular formula C34H42N2O8 and a molecular weight of 606.72 g/mol. Its IUPAC name is 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropanoylamino)phenyl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropanoylamino)phenyl]methoxy]piperidine-1-carboxylic acid
• PubChem CID: 68500517
• Molecular Formula: C34H42N2O8
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.29
• IUPAC Name: 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropanoylamino)phenyl]methoxy]piperidine-1-carboxylic acid
• SMILES: COCCC(=O)Nc1cccc(COC2CN(C(=O)O)CCC2c2ccc(OCCCOCc3ccccc3OC)cc2)c1
• InChI: InChI=1S/C34H42N2O8/c1-40-20-16-33(37)35-28-9-5-7-25(21-28)23-44-32-22-36(34(38)39)17-15-30(32)26-11-13-29(14-12-26)43-19-6-18-42-24-27-8-3-4-10-31(27)41-2/h3-5,7-14,21,30,32H,6,15-20,22-24H2,1-2H3,(H,35,37)(H,38,39)
• InChIKey: NJCXPQRKMUCAAU-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	5.71
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 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropanoylamino)phenyl]methoxy]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropanoylamino)phenyl]methoxy]piperidine-1-carboxylic acid (CID 68500517) is 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropanoylamino)phenyl]methoxy]piperidine-1-carboxylic acid.

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

The canonical SMILES for 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropanoylamino)phenyl]methoxy]piperidine-1-carboxylic acid is COCCC(=O)Nc1cccc(COC2CN(C(=O)O)CCC2c2ccc(OCCCOCc3ccccc3OC)cc2)c1.

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

The InChIKey is NJCXPQRKMUCAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O8/c1-40-20-16-33(37)35-28-9-5-7-25(21-28)23-44-32-22-36(34(38)39)17-15-30(32)26-11-13-29(14-12-26)43-19-6-18-42-24-27-8-3-4-10-31(27)41-2/h3-5,7-14,21,30,32H,6,15-20,22-24H2,1-2H3,(H,35,37)(H,38,39).

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

4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropanoylamino)phenyl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 606.72 g/mol, XLogP of 5.71, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[[3-(3-methoxypropanoylamino)phenyl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 68500517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).