3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline

C35H38N4O3 — CID 167465647

About 3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline

3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline (PubChem CID 167465647) has the molecular formula C35H38N4O3 and a molecular weight of 562.71 g/mol. Its IUPAC name is 3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline
• PubChem CID: 167465647
• Molecular Formula: C35H38N4O3
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.29
• IUPAC Name: 3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline
• SMILES: COc1cccc(CN(Cc2cccc(-n3ccnc3)c2)c2ccc(COCCOc3cccc(N(C)C)c3)cc2)c1
• InChI: InChI=1S/C35H38N4O3/c1-37(2)32-9-6-12-35(23-32)42-20-19-41-26-28-13-15-31(16-14-28)39(25-30-8-5-11-34(22-30)40-3)24-29-7-4-10-33(21-29)38-18-17-36-27-38/h4-18,21-23,27H,19-20,24-26H2,1-3H3
• InChIKey: WCUFLDVMJPULFZ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 51.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline?

The IUPAC name of 3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline (CID 167465647) is 3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline.

What is the SMILES notation for 3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline?

The canonical SMILES for 3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline is COc1cccc(CN(Cc2cccc(-n3ccnc3)c2)c2ccc(COCCOc3cccc(N(C)C)c3)cc2)c1.

What is the InChIKey of 3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline?

The InChIKey is WCUFLDVMJPULFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O3/c1-37(2)32-9-6-12-35(23-32)42-20-19-41-26-28-13-15-31(16-14-28)39(25-30-8-5-11-34(22-30)40-3)24-29-7-4-10-33(21-29)38-18-17-36-27-38/h4-18,21-23,27H,19-20,24-26H2,1-3H3.

What are the key properties of 3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline?

3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline has a molecular weight of 562.71 g/mol, XLogP of 6.75, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline is sourced from PubChem (CID 167465647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).