2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile

C20H21N3O — CID 67020416

IUPAC2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile
SMILESCCN(CC)CCc1nc2cc(-c3ccccc3C#N)ccc2o1
InChIInChI=1S/C20H21N3O/c1-3-23(4-2)12-11-20-22-18-13-15(9-10-19(18)24-20)17-8-6-5-7-16(17)14-21/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyFFNFJTHOTIDKBA-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.25
Rot. Bonds6

About 2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile

2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile (PubChem CID 67020416) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile
PubChem CID67020416
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile
SMILESCCN(CC)CCc1nc2cc(-c3ccccc3C#N)ccc2o1
InChIInChI=1S/C20H21N3O/c1-3-23(4-2)12-11-20-22-18-13-15(9-10-19(18)24-20)17-8-6-5-7-16(17)14-21/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyFFNFJTHOTIDKBA-UHFFFAOYSA-N
XLogP4.25
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
The IUPAC name of 2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile (CID 67020416) is 2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile.
What is the SMILES notation for 2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
The canonical SMILES for 2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile is CCN(CC)CCc1nc2cc(-c3ccccc3C#N)ccc2o1.
What is the InChIKey of 2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
The InChIKey is FFNFJTHOTIDKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-3-23(4-2)12-11-20-22-18-13-15(9-10-19(18)24-20)17-8-6-5-7-16(17)14-21/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of 2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile has a molecular weight of 319.41 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile is sourced from PubChem (CID 67020416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).