3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline

C36H43N3O4 — CID 167465905

About 3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline

3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline (PubChem CID 167465905) has the molecular formula C36H43N3O4 and a molecular weight of 581.76 g/mol. Its IUPAC name is 3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline.

Molecular Properties

• Compound Name: 3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline
• PubChem CID: 167465905
• Molecular Formula: C36H43N3O4
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.33
• IUPAC Name: 3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline
• SMILES: COc1cccc(CN(Cc2cccc(N3CCOCC3)c2)c2cccc(COCCOc3cccc(N(C)C)c3)c2)c1
• InChI: InChI=1S/C36H43N3O4/c1-37(2)32-11-7-15-36(25-32)43-21-20-42-28-31-10-5-13-34(23-31)39(27-30-9-6-14-35(24-30)40-3)26-29-8-4-12-33(22-29)38-16-18-41-19-17-38/h4-15,22-25H,16-21,26-28H2,1-3H3
• InChIKey: DUSQKKRCPXHIQV-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 46.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	6.40
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 3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline?

The IUPAC name of 3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline (CID 167465905) is 3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline.

What is the SMILES notation for 3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline?

The canonical SMILES for 3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline is COc1cccc(CN(Cc2cccc(N3CCOCC3)c2)c2cccc(COCCOc3cccc(N(C)C)c3)c2)c1.

What is the InChIKey of 3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline?

The InChIKey is DUSQKKRCPXHIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O4/c1-37(2)32-11-7-15-36(25-32)43-21-20-42-28-31-10-5-13-34(23-31)39(27-30-9-6-14-35(24-30)40-3)26-29-8-4-12-33(22-29)38-16-18-41-19-17-38/h4-15,22-25H,16-21,26-28H2,1-3H3.

What are the key properties of 3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline?

3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline has a molecular weight of 581.76 g/mol, XLogP of 6.40, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline is sourced from PubChem (CID 167465905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).