N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline

C33H43N3O4 — CID 167465345

About N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline

N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline (PubChem CID 167465345) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
• PubChem CID: 167465345
• Molecular Formula: C33H43N3O4
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.33
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline
• SMILES: COc1cccc(CN(Cc2cccc(N3CCCC3)c2)c2cccc(OCCOCCN3CCOCC3)c2)c1
• InChI: InChI=1S/C33H43N3O4/c1-37-32-11-5-8-29(24-32)27-36(26-28-7-4-9-30(23-28)35-13-2-3-14-35)31-10-6-12-33(25-31)40-22-21-39-20-17-34-15-18-38-19-16-34/h4-12,23-25H,2-3,13-22,26-27H2,1H3
• InChIKey: CNZQPKGGCXPXHQ-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 46.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
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 N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline?

The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline (CID 167465345) is N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline.

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

The canonical SMILES for N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline is COc1cccc(CN(Cc2cccc(N3CCCC3)c2)c2cccc(OCCOCCN3CCOCC3)c2)c1.

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

The InChIKey is CNZQPKGGCXPXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-37-32-11-5-8-29(24-32)27-36(26-28-7-4-9-30(23-28)35-13-2-3-14-35)31-10-6-12-33(25-31)40-22-21-39-20-17-34-15-18-38-19-16-34/h4-12,23-25H,2-3,13-22,26-27H2,1H3.

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

N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline has a molecular weight of 545.72 g/mol, XLogP of 5.23, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)ethoxy]-N-[(3-pyrrolidin-1-ylphenyl)methyl]aniline is sourced from PubChem (CID 167465345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).