2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid

C28H31N3O5 — CID 21054993

About 2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid

2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid (PubChem CID 21054993) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid
• PubChem CID: 21054993
• Molecular Formula: C28H31N3O5
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.23
• IUPAC Name: 2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid
• SMILES: CC(Oc1cccc(CN(CCCOc2cccc(N(C)C)c2)c2nc3ccccc3o2)c1)C(=O)O
• InChI: InChI=1S/C28H31N3O5/c1-20(27(32)33)35-24-12-6-9-21(17-24)19-31(28-29-25-13-4-5-14-26(25)36-28)15-8-16-34-23-11-7-10-22(18-23)30(2)3/h4-7,9-14,17-18,20H,8,15-16,19H2,1-3H3,(H,32,33)
• InChIKey: COSKVYLYSJSLJZ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 88.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid?

The IUPAC name of 2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid (CID 21054993) is 2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid.

What is the SMILES notation for 2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid?

The canonical SMILES for 2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid is CC(Oc1cccc(CN(CCCOc2cccc(N(C)C)c2)c2nc3ccccc3o2)c1)C(=O)O.

What is the InChIKey of 2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid?

The InChIKey is COSKVYLYSJSLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-20(27(32)33)35-24-12-6-9-21(17-24)19-31(28-29-25-13-4-5-14-26(25)36-28)15-8-16-34-23-11-7-10-22(18-23)30(2)3/h4-7,9-14,17-18,20H,8,15-16,19H2,1-3H3,(H,32,33).

What are the key properties of 2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid?

2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid has a molecular weight of 489.57 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 21054993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).