3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline

C35H41N3O4 — CID 167465570

About 3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline

3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline (PubChem CID 167465570) has the molecular formula C35H41N3O4 and a molecular weight of 567.73 g/mol. Its IUPAC name is 3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline
• PubChem CID: 167465570
• Molecular Formula: C35H41N3O4
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.31
• IUPAC Name: 3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline
• SMILES: COc1cccc(CN(Cc2ccc(N3CCOCC3)cc2)c2ccc(OCCOc3cccc(N(C)C)c3)cc2)c1
• InChI: InChI=1S/C35H41N3O4/c1-36(2)32-7-5-9-35(25-32)42-23-22-41-33-16-14-31(15-17-33)38(27-29-6-4-8-34(24-29)39-3)26-28-10-12-30(13-11-28)37-18-20-40-21-19-37/h4-17,24-25H,18-23,26-27H2,1-3H3
• InChIKey: XIQOBVUMNUKVKV-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 46.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline?

The IUPAC name of 3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline (CID 167465570) is 3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline.

What is the SMILES notation for 3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline?

The canonical SMILES for 3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline is COc1cccc(CN(Cc2ccc(N3CCOCC3)cc2)c2ccc(OCCOc3cccc(N(C)C)c3)cc2)c1.

What is the InChIKey of 3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline?

The InChIKey is XIQOBVUMNUKVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O4/c1-36(2)32-7-5-9-35(25-32)42-23-22-41-33-16-14-31(15-17-33)38(27-29-6-4-8-34(24-29)39-3)26-28-10-12-30(13-11-28)37-18-20-40-21-19-37/h4-17,24-25H,18-23,26-27H2,1-3H3.

What are the key properties of 3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline?

3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline has a molecular weight of 567.73 g/mol, XLogP of 6.26, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline is sourced from PubChem (CID 167465570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).