4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline

C21H26N2O — CID 67333199

IUPAC4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2nc3cc(C(C)(C)C)ccc3o2)cc1
InChIInChI=1S/C21H26N2O/c1-6-23(7-2)17-11-8-15(9-12-17)20-22-18-14-16(21(3,4)5)10-13-19(18)24-20/h8-14H,6-7H2,1-5H3
InChIKeyXOIXUNVAZNESDG-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.64
Rot. Bonds4

About 4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline

4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline (PubChem CID 67333199) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline.

Molecular Properties

Compound Name4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline
PubChem CID67333199
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2nc3cc(C(C)(C)C)ccc3o2)cc1
InChIInChI=1S/C21H26N2O/c1-6-23(7-2)17-11-8-15(9-12-17)20-22-18-14-16(21(3,4)5)10-13-19(18)24-20/h8-14H,6-7H2,1-5H3
InChIKeyXOIXUNVAZNESDG-UHFFFAOYSA-N
XLogP5.64
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline?
The IUPAC name of 4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline (CID 67333199) is 4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline.
What is the SMILES notation for 4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline?
The canonical SMILES for 4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline is CCN(CC)c1ccc(-c2nc3cc(C(C)(C)C)ccc3o2)cc1.
What is the InChIKey of 4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline?
The InChIKey is XOIXUNVAZNESDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-6-23(7-2)17-11-8-15(9-12-17)20-22-18-14-16(21(3,4)5)10-13-19(18)24-20/h8-14H,6-7H2,1-5H3.
What are the key properties of 4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline?
4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline has a molecular weight of 322.45 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline is sourced from PubChem (CID 67333199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).