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

C32H39N3O6 — CID 167465863

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

4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine (PubChem CID 167465863) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine
• PubChem CID: 167465863
• Molecular Formula: C32H39N3O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.28
• IUPAC Name: 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine
• SMILES: COCCOc1cccc(CN(Cc2cccc(OC)c2)c2nc(COCCOc3cccc(N(C)C)c3)co2)c1
• InChI: InChI=1S/C32H39N3O6/c1-34(2)28-10-7-13-31(20-28)40-17-15-38-23-27-24-41-32(33-27)35(21-25-8-5-11-29(18-25)37-4)22-26-9-6-12-30(19-26)39-16-14-36-3/h5-13,18-20,24H,14-17,21-23H2,1-4H3
• InChIKey: BDVNASLSNBZNLS-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 78.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.58
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-[[3-(2-methoxyethoxy)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine?

The IUPAC name of 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine (CID 167465863) is 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine.

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

The canonical SMILES for 4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine is COCCOc1cccc(CN(Cc2cccc(OC)c2)c2nc(COCCOc3cccc(N(C)C)c3)co2)c1.

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

The InChIKey is BDVNASLSNBZNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-34(2)28-10-7-13-31(20-28)40-17-15-38-23-27-24-41-32(33-27)35(21-25-8-5-11-29(18-25)37-4)22-26-9-6-12-30(19-26)39-16-14-36-3/h5-13,18-20,24H,14-17,21-23H2,1-4H3.

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

4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine has a molecular weight of 561.68 g/mol, XLogP of 5.58, 17 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-[[3-(2-methoxyethoxy)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 167465863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).