3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline

C35H37N3O5 — CID 167465198

About 3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline

3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline (PubChem CID 167465198) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is 3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline.

Molecular Properties

• Compound Name: 3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
• PubChem CID: 167465198
• Molecular Formula: C35H37N3O5
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.27
• IUPAC Name: 3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
• SMILES: COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)c2cccc(OCCOCCOc3cccc(OC)c3)c2)c1
• InChI: InChI=1S/C35H37N3O5/c1-39-32-9-3-7-29(23-32)27-37(26-28-13-15-30(16-14-28)38-18-6-17-36-38)31-8-4-11-34(24-31)42-21-19-41-20-22-43-35-12-5-10-33(25-35)40-2/h3-18,23-25H,19-22,26-27H2,1-2H3
• InChIKey: NEHZRVJYKJSPGY-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 67.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline?

The IUPAC name of 3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline (CID 167465198) is 3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline.

What is the SMILES notation for 3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline?

The canonical SMILES for 3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline is COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)c2cccc(OCCOCCOc3cccc(OC)c3)c2)c1.

What is the InChIKey of 3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline?

The InChIKey is NEHZRVJYKJSPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5/c1-39-32-9-3-7-29(23-32)27-37(26-28-13-15-30(16-14-28)38-18-6-17-36-38)31-8-4-11-34(24-31)42-21-19-41-20-22-43-35-12-5-10-33(25-35)40-2/h3-18,23-25H,19-22,26-27H2,1-2H3.

What are the key properties of 3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline?

3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline has a molecular weight of 579.70 g/mol, XLogP of 6.57, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline is sourced from PubChem (CID 167465198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).