2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile

C21H23N3O — CID 91172358

IUPAC2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile
SMILESCN(CCc1nc2cc(-c3ccccc3C#N)ccc2o1)C(C)(C)C
InChIInChI=1S/C21H23N3O/c1-21(2,3)24(4)12-11-20-23-18-13-15(9-10-19(18)25-20)17-8-6-5-7-16(17)14-22/h5-10,13H,11-12H2,1-4H3
InChIKeyDCWGFWYMKFHKAP-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.64
Rot. Bonds4

About 2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile

2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile (PubChem CID 91172358) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile
PubChem CID91172358
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile
SMILESCN(CCc1nc2cc(-c3ccccc3C#N)ccc2o1)C(C)(C)C
InChIInChI=1S/C21H23N3O/c1-21(2,3)24(4)12-11-20-23-18-13-15(9-10-19(18)25-20)17-8-6-5-7-16(17)14-22/h5-10,13H,11-12H2,1-4H3
InChIKeyDCWGFWYMKFHKAP-UHFFFAOYSA-N
XLogP4.64
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
The IUPAC name of 2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile (CID 91172358) is 2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile.
What is the SMILES notation for 2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
The canonical SMILES for 2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile is CN(CCc1nc2cc(-c3ccccc3C#N)ccc2o1)C(C)(C)C.
What is the InChIKey of 2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
The InChIKey is DCWGFWYMKFHKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-21(2,3)24(4)12-11-20-23-18-13-15(9-10-19(18)25-20)17-8-6-5-7-16(17)14-22/h5-10,13H,11-12H2,1-4H3.
What are the key properties of 2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile is sourced from PubChem (CID 91172358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).