4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline

C28H31N3O3 — CID 24816014

IUPAC4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2nc3ccc(OCCOCCNCc4ccccc4)cc3o2)cc1
InChIInChI=1S/C28H31N3O3/c1-31(2)24-11-8-22(9-12-24)10-15-28-30-26-14-13-25(20-27(26)34-28)33-19-18-32-17-16-29-21-23-6-4-3-5-7-23/h3-15,20,29H,16-19,21H2,1-2H3/b15-10+
InChIKeyJSDLXSQMZHBZLH-XNTDXEJSSA-N
MW457.57 g/mol
LogP5.25
Rot. Bonds12

About 4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 24816014) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline
PubChem CID24816014
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/C=C/c2nc3ccc(OCCOCCNCc4ccccc4)cc3o2)cc1
InChIInChI=1S/C28H31N3O3/c1-31(2)24-11-8-22(9-12-24)10-15-28-30-26-14-13-25(20-27(26)34-28)33-19-18-32-17-16-29-21-23-6-4-3-5-7-23/h3-15,20,29H,16-19,21H2,1-2H3/b15-10+
InChIKeyJSDLXSQMZHBZLH-XNTDXEJSSA-N
XLogP5.25
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline (CID 24816014) is 4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline is CN(C)c1ccc(/C=C/c2nc3ccc(OCCOCCNCc4ccccc4)cc3o2)cc1.
What is the InChIKey of 4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline?
The InChIKey is JSDLXSQMZHBZLH-XNTDXEJSSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-31(2)24-11-8-22(9-12-24)10-15-28-30-26-14-13-25(20-27(26)34-28)33-19-18-32-17-16-29-21-23-6-4-3-5-7-23/h3-15,20,29H,16-19,21H2,1-2H3/b15-10+.
What are the key properties of 4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline?
4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 457.57 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[2-[2-(benzylamino)ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 24816014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).