2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid

C28H31N3O5 — CID 21055013

About 2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid

2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 21055013) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 21055013
• Molecular Formula: C28H31N3O5
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.23
• IUPAC Name: 2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid
• SMILES: CN(C)c1cccc(OCCN(Cc2ccc(OC(C)(C)C(=O)O)cc2)c2nc3ccccc3o2)c1
• InChI: InChI=1S/C28H31N3O5/c1-28(2,26(32)33)36-22-14-12-20(13-15-22)19-31(27-29-24-10-5-6-11-25(24)35-27)16-17-34-23-9-7-8-21(18-23)30(3)4/h5-15,18H,16-17,19H2,1-4H3,(H,32,33)
• InChIKey: OONCZKBHJNBLOF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 88.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• 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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 21055013) is 2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid is CN(C)c1cccc(OCCN(Cc2ccc(OC(C)(C)C(=O)O)cc2)c2nc3ccccc3o2)c1.

What is the InChIKey of 2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid?

The InChIKey is OONCZKBHJNBLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-28(2,26(32)33)36-22-14-12-20(13-15-22)19-31(27-29-24-10-5-6-11-25(24)35-27)16-17-34-23-9-7-8-21(18-23)30(3)4/h5-15,18H,16-17,19H2,1-4H3,(H,32,33).

What are the key properties of 2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid?

2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 489.57 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1,3-benzoxazol-2-yl-[2-[3-(dimethylamino)phenoxy]ethyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 21055013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).