4-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-oxazol-2-amine

C34H42N4O5 — CID 167466170

About 4-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-oxazol-2-amine

4-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-oxazol-2-amine (PubChem CID 167466170) has the molecular formula C34H42N4O5 and a molecular weight of 586.73 g/mol. Its IUPAC name is 4-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: 4-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-oxazol-2-amine
• PubChem CID: 167466170
• Molecular Formula: C34H42N4O5
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.32
• IUPAC Name: 4-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-oxazol-2-amine
• SMILES: COc1cccc(COCCOCc2coc(N(Cc3ccc(N4CCN(C)CC4)cc3)Cc3cccc(OC)c3)n2)c1
• InChI: InChI=1S/C34H42N4O5/c1-36-14-16-37(17-15-36)31-12-10-27(11-13-31)22-38(23-28-6-4-8-32(20-28)39-2)34-35-30(26-43-34)25-42-19-18-41-24-29-7-5-9-33(21-29)40-3/h4-13,20-21,26H,14-19,22-25H2,1-3H3
• InChIKey: FQYIOHFTKMZGGT-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 72.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-oxazol-2-amine?

The IUPAC name of 4-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-oxazol-2-amine (CID 167466170) is 4-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-oxazol-2-amine.

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

The canonical SMILES for 4-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-oxazol-2-amine is COc1cccc(COCCOCc2coc(N(Cc3ccc(N4CCN(C)CC4)cc3)Cc3cccc(OC)c3)n2)c1.

What is the InChIKey of 4-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-oxazol-2-amine?

The InChIKey is FQYIOHFTKMZGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O5/c1-36-14-16-37(17-15-36)31-12-10-27(11-13-31)22-38(23-28-6-4-8-32(20-28)39-2)34-35-30(26-43-34)25-42-19-18-41-24-29-7-5-9-33(21-29)40-3/h4-13,20-21,26H,14-19,22-25H2,1-3H3.

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

4-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-oxazol-2-amine has a molecular weight of 586.73 g/mol, XLogP of 5.38, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 167466170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).