4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile

C18H17N3O — CID 11449194

IUPAC4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile
SMILESCN(C)CCc1nc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIInChI=1S/C18H17N3O/c1-21(2)10-9-18-20-16-11-15(7-8-17(16)22-18)14-5-3-13(12-19)4-6-14/h3-8,11H,9-10H2,1-2H3
InChIKeyWZMKHQLVMAGFMA-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.47
Rot. Bonds4

About 4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile

4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile (PubChem CID 11449194) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile
PubChem CID11449194
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile
SMILESCN(C)CCc1nc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIInChI=1S/C18H17N3O/c1-21(2)10-9-18-20-16-11-15(7-8-17(16)22-18)14-5-3-13(12-19)4-6-14/h3-8,11H,9-10H2,1-2H3
InChIKeyWZMKHQLVMAGFMA-UHFFFAOYSA-N
XLogP3.47
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile (CID 11449194) is 4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile is CN(C)CCc1nc2cc(-c3ccc(C#N)cc3)ccc2o1.
What is the InChIKey of 4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
The InChIKey is WZMKHQLVMAGFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-21(2)10-9-18-20-16-11-15(7-8-17(16)22-18)14-5-3-13(12-19)4-6-14/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile has a molecular weight of 291.35 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile is sourced from PubChem (CID 11449194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).