2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine

C28H28FN5O3 — CID 166556214

About 2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine

2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine (PubChem CID 166556214) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine
• PubChem CID: 166556214
• Molecular Formula: C28H28FN5O3
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.22
• IUPAC Name: 2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine
• SMILES: CCOCCNCc1cc(OC)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1
• InChI: InChI=1S/C28H28FN5O3/c1-4-36-11-10-30-16-18-12-24-26(25(13-18)35-3)37-28(32-24)20-7-5-6-19(14-20)22-9-8-21(29)15-23(22)27-33-31-17-34(27)2/h5-9,12-15,17,30H,4,10-11,16H2,1-3H3
• InChIKey: LOWITNLXWCYMIV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 87.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine?

The IUPAC name of 2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine (CID 166556214) is 2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine.

What is the SMILES notation for 2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine?

The canonical SMILES for 2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine is CCOCCNCc1cc(OC)c2oc(-c3cccc(-c4ccc(F)cc4-c4nncn4C)c3)nc2c1.

What is the InChIKey of 2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine?

The InChIKey is LOWITNLXWCYMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-4-36-11-10-30-16-18-12-24-26(25(13-18)35-3)37-28(32-24)20-7-5-6-19(14-20)22-9-8-21(29)15-23(22)27-33-31-17-34(27)2/h5-9,12-15,17,30H,4,10-11,16H2,1-3H3.

What are the key properties of 2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine?

2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine has a molecular weight of 501.56 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-methoxy-1,3-benzoxazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 166556214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).