4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline

C23H32N2O — CID 4039771

IUPAC4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3O2)cc1
InChIInChI=1S/C23H32N2O/c1-22(2,3)16-13-18(23(4,5)6)20-19(14-16)24-21(26-20)15-9-11-17(12-10-15)25(7)8/h9-14,21,24H,1-8H3
InChIKeyRZOVCRAENYZXDS-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.85
Rot. Bonds2

About 4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline

4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline (PubChem CID 4039771) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is 4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
PubChem CID4039771
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Name4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C2Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3O2)cc1
InChIInChI=1S/C23H32N2O/c1-22(2,3)16-13-18(23(4,5)6)20-19(14-16)24-21(26-20)15-9-11-17(12-10-15)25(7)8/h9-14,21,24H,1-8H3
InChIKeyRZOVCRAENYZXDS-UHFFFAOYSA-N
XLogP5.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'tert_butyl_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline (CID 4039771) is 4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline is CN(C)c1ccc(C2Nc3cc(C(C)(C)C)cc(C(C)(C)C)c3O2)cc1.
What is the InChIKey of 4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline?
The InChIKey is RZOVCRAENYZXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O/c1-22(2,3)16-13-18(23(4,5)6)20-19(14-16)24-21(26-20)15-9-11-17(12-10-15)25(7)8/h9-14,21,24H,1-8H3.
What are the key properties of 4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline?
4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline has a molecular weight of 352.52 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-ditert-butyl-2,3-dihydro-1,3-benzoxazol-2-yl)-N,N-dimethylaniline is sourced from PubChem (CID 4039771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).