4-[2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanenitrile

C34H42N2O5 — CID 68506236

About 4-[2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanenitrile

4-[2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanenitrile (PubChem CID 68506236) has the molecular formula C34H42N2O5 and a molecular weight of 558.72 g/mol. Its IUPAC name is 4-[2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanenitrile.

Molecular Properties

• Compound Name: 4-[2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanenitrile
• PubChem CID: 68506236
• Molecular Formula: C34H42N2O5
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.31
• IUPAC Name: 4-[2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanenitrile
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCNCC2OCCOc2ccccc2CCCC#N)cc1
• InChI: InChI=1S/C34H42N2O5/c1-37-32-12-4-3-11-29(32)26-38-21-8-22-39-30-16-14-27(15-17-30)31-18-20-36-25-34(31)41-24-23-40-33-13-5-2-9-28(33)10-6-7-19-35/h2-5,9,11-17,31,34,36H,6-8,10,18,20-26H2,1H3
• InChIKey: OJOFMEPWEDESMA-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 81.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
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-[2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanenitrile?

The IUPAC name of 4-[2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanenitrile (CID 68506236) is 4-[2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanenitrile.

What is the SMILES notation for 4-[2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanenitrile?

The canonical SMILES for 4-[2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanenitrile is COc1ccccc1COCCCOc1ccc(C2CCNCC2OCCOc2ccccc2CCCC#N)cc1.

What is the InChIKey of 4-[2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanenitrile?

The InChIKey is OJOFMEPWEDESMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O5/c1-37-32-12-4-3-11-29(32)26-38-21-8-22-39-30-16-14-27(15-17-30)31-18-20-36-25-34(31)41-24-23-40-33-13-5-2-9-28(33)10-6-7-19-35/h2-5,9,11-17,31,34,36H,6-8,10,18,20-26H2,1H3.

What are the key properties of 4-[2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanenitrile?

4-[2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanenitrile has a molecular weight of 558.72 g/mol, XLogP of 6.07, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]butanenitrile is sourced from PubChem (CID 68506236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).