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

C21H23N3O — CID 11256081

IUPAC4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile
SMILESCCN(CCc1nc2cc(-c3ccc(C#N)cc3)ccc2o1)C(C)C
InChIInChI=1S/C21H23N3O/c1-4-24(15(2)3)12-11-21-23-19-13-18(9-10-20(19)25-21)17-7-5-16(14-22)6-8-17/h5-10,13,15H,4,11-12H2,1-3H3
InChIKeyGLRJCMUBKZFPCN-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.64
Rot. Bonds6

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

4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile (PubChem CID 11256081) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile
PubChem CID11256081
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile
SMILESCCN(CCc1nc2cc(-c3ccc(C#N)cc3)ccc2o1)C(C)C
InChIInChI=1S/C21H23N3O/c1-4-24(15(2)3)12-11-21-23-19-13-18(9-10-20(19)25-21)17-7-5-16(14-22)6-8-17/h5-10,13,15H,4,11-12H2,1-3H3
InChIKeyGLRJCMUBKZFPCN-UHFFFAOYSA-N
XLogP4.64
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

Analyze 4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[2-(dimethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile
CID 11449194
2-[2-[2-(diethylamino)ethyl]-1,3-benzoxazol-5-yl]benzonitrile
CID 67020416
5-phenyl-2-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethyl]-1,3-benzoxazole
CID 91675035
2-(3-methylbutyl)-5-pyridin-4-yl-1,3-benzoxazole
CID 118864102
2-[2-[2-[tert-butyl(methyl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile
CID 91172358
4-[2-(5-nitro-1,3-benzoxazol-2-yl)ethyl]benzonitrile
CID 23296515
3-[amino-(5-phenyl-1,3-benzoxazol-2-yl)amino]propanenitrile
CID 14169853
(5-phenyl-1,3-benzoxazol-2-yl)methanol
CID 22062842
azetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile
CID 157422446
4-[2-(2-methoxyethyl)-1-benzofuran-5-yl]benzonitrile
CID 71415269
2-(phenoxymethyl)-5-phenyl-1,3-benzoxazole
CID 154096140
N-[[5-(6-fluoro-1H-indol-3-yl)-1,3-benzoxazol-2-yl]methyl]-3,4-dimethyl-N-propylpentan-1-amine
CID 123268283

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile (CID 11256081) is 4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile is CCN(CCc1nc2cc(-c3ccc(C#N)cc3)ccc2o1)C(C)C.
What is the InChIKey of 4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
The InChIKey is GLRJCMUBKZFPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-4-24(15(2)3)12-11-21-23-19-13-18(9-10-20(19)25-21)17-7-5-16(14-22)6-8-17/h5-10,13,15H,4,11-12H2,1-3H3.
What are the key properties of 4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[ethyl(propan-2-yl)amino]ethyl]-1,3-benzoxazol-5-yl]benzonitrile is sourced from PubChem (CID 11256081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).