4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine

C32H35N5O4 — CID 167466298

About 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine

4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine (PubChem CID 167466298) has the molecular formula C32H35N5O4 and a molecular weight of 553.66 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine
• PubChem CID: 167466298
• Molecular Formula: C32H35N5O4
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.27
• IUPAC Name: 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine
• SMILES: COc1cccc(CN(Cc2ccc(-n3ccnc3)cc2)c2nc(COCCOc3cccc(N(C)C)c3)co2)c1
• InChI: InChI=1S/C32H35N5O4/c1-35(2)29-7-5-9-31(19-29)40-17-16-39-22-27-23-41-32(34-27)37(21-26-6-4-8-30(18-26)38-3)20-25-10-12-28(13-11-25)36-15-14-33-24-36/h4-15,18-19,23-24H,16-17,20-22H2,1-3H3
• InChIKey: OXIIAOYCDZJFIG-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 78.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine?

The IUPAC name of 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine (CID 167466298) is 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine.

What is the SMILES notation for 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine?

The canonical SMILES for 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine is COc1cccc(CN(Cc2ccc(-n3ccnc3)cc2)c2nc(COCCOc3cccc(N(C)C)c3)co2)c1.

What is the InChIKey of 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine?

The InChIKey is OXIIAOYCDZJFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O4/c1-35(2)29-7-5-9-31(19-29)40-17-16-39-22-27-23-41-32(34-27)37(21-26-6-4-8-30(18-26)38-3)20-25-10-12-28(13-11-25)36-15-14-33-24-36/h4-15,18-19,23-24H,16-17,20-22H2,1-3H3.

What are the key properties of 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine?

4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine has a molecular weight of 553.66 g/mol, XLogP of 5.74, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 167466298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).