3-ethyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-(6-piperidin-1-ylnaphthalen-2-yl)benzonitrile

C31H38N2O4 — CID 123978524

About 3-ethyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-(6-piperidin-1-ylnaphthalen-2-yl)benzonitrile

3-ethyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-(6-piperidin-1-ylnaphthalen-2-yl)benzonitrile (PubChem CID 123978524) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is 3-ethyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-(6-piperidin-1-ylnaphthalen-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-ethyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-(6-piperidin-1-ylnaphthalen-2-yl)benzonitrile
• PubChem CID: 123978524
• Molecular Formula: C31H38N2O4
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.28
• IUPAC Name: 3-ethyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-(6-piperidin-1-ylnaphthalen-2-yl)benzonitrile
• SMILES: CCc1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)c(C#N)c1OCCOCCOCCOC
• InChI: InChI=1S/C31H38N2O4/c1-3-24-10-12-29(30(23-32)31(24)37-20-19-36-18-17-35-16-15-34-2)27-8-7-26-22-28(11-9-25(26)21-27)33-13-5-4-6-14-33/h7-12,21-22H,3-6,13-20H2,1-2H3
• InChIKey: YHYWWMDPODCMAW-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 63.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-(6-piperidin-1-ylnaphthalen-2-yl)benzonitrile?

The IUPAC name of 3-ethyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-(6-piperidin-1-ylnaphthalen-2-yl)benzonitrile (CID 123978524) is 3-ethyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-(6-piperidin-1-ylnaphthalen-2-yl)benzonitrile.

What is the SMILES notation for 3-ethyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-(6-piperidin-1-ylnaphthalen-2-yl)benzonitrile?

The canonical SMILES for 3-ethyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-(6-piperidin-1-ylnaphthalen-2-yl)benzonitrile is CCc1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)c(C#N)c1OCCOCCOCCOC.

What is the InChIKey of 3-ethyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-(6-piperidin-1-ylnaphthalen-2-yl)benzonitrile?

The InChIKey is YHYWWMDPODCMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-3-24-10-12-29(30(23-32)31(24)37-20-19-36-18-17-35-16-15-34-2)27-8-7-26-22-28(11-9-25(26)21-27)33-13-5-4-6-14-33/h7-12,21-22H,3-6,13-20H2,1-2H3.

What are the key properties of 3-ethyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-(6-piperidin-1-ylnaphthalen-2-yl)benzonitrile?

3-ethyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-(6-piperidin-1-ylnaphthalen-2-yl)benzonitrile has a molecular weight of 502.66 g/mol, XLogP of 5.99, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-(6-piperidin-1-ylnaphthalen-2-yl)benzonitrile is sourced from PubChem (CID 123978524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).