3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one

C28H30N2O4 — CID 21055025

About 3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one

3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one (PubChem CID 21055025) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one.

Molecular Properties

• Compound Name: 3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one
• PubChem CID: 21055025
• Molecular Formula: C28H30N2O4
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.22
• IUPAC Name: 3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one
• SMILES: CC(=O)C(C)(C)Oc1ccccc1CCN(CCOc1ccccc1)c1nc2ccccc2o1
• InChI: InChI=1S/C28H30N2O4/c1-21(31)28(2,3)34-25-15-9-7-11-22(25)17-18-30(19-20-32-23-12-5-4-6-13-23)27-29-24-14-8-10-16-26(24)33-27/h4-16H,17-20H2,1-3H3
• InChIKey: NDFGUDLUYXPCGP-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 64.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one?

The IUPAC name of 3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one (CID 21055025) is 3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one.

What is the SMILES notation for 3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one?

The canonical SMILES for 3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one is CC(=O)C(C)(C)Oc1ccccc1CCN(CCOc1ccccc1)c1nc2ccccc2o1.

What is the InChIKey of 3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one?

The InChIKey is NDFGUDLUYXPCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-21(31)28(2,3)34-25-15-9-7-11-22(25)17-18-30(19-20-32-23-12-5-4-6-13-23)27-29-24-14-8-10-16-26(24)33-27/h4-16H,17-20H2,1-3H3.

What are the key properties of 3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one?

3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one has a molecular weight of 458.56 g/mol, XLogP of 5.70, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[1,3-benzoxazol-2-yl(2-phenoxyethyl)amino]ethyl]phenoxy]-3-methylbutan-2-one is sourced from PubChem (CID 21055025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).