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

C16H13N3O2 — CID 43741551

IUPAC4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile
SMILESCC(Nc1ccc2oc(=O)[nH]c2c1)c1ccc(C#N)cc1
InChIInChI=1S/C16H13N3O2/c1-10(12-4-2-11(9-17)3-5-12)18-13-6-7-15-14(8-13)19-16(20)21-15/h2-8,10,18H,1H3,(H,19,20)
InChIKeyHWTAJYBAMGVTQD-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.17
Rot. Bonds3

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

4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile (PubChem CID 43741551) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile
PubChem CID43741551
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile
SMILESCC(Nc1ccc2oc(=O)[nH]c2c1)c1ccc(C#N)cc1
InChIInChI=1S/C16H13N3O2/c1-10(12-4-2-11(9-17)3-5-12)18-13-6-7-15-14(8-13)19-16(20)21-15/h2-8,10,18H,1H3,(H,19,20)
InChIKeyHWTAJYBAMGVTQD-UHFFFAOYSA-N
XLogP3.17
TPSA81.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,4-dimethylpentan-3-ylamino)-3H-1,3-benzoxazol-2-one
CID 112743200
5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]amino]-3H-1,3-benzoxazol-2-one
CID 95624431
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
5-[1-(2-chlorophenyl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 43741517
(2S)-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]-N-[(1R)-1-phenylethyl]propanamide
CID 95307128
5-(1-aminopropan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 103388877
5-[1-(2,5-dihydroxyphenyl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 43741545
5-[1-(2,4-dichlorophenyl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 43741578
5-[1-(5-fluoro-2-pyridinyl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 83118011
5-[(1-amino-3-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115137951
4-[1-(naphthalen-2-ylamino)ethyl]benzonitrile
CID 43680303
4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile (CID 43741551) is 4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile is CC(Nc1ccc2oc(=O)[nH]c2c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile?
The InChIKey is HWTAJYBAMGVTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-10(12-4-2-11(9-17)3-5-12)18-13-6-7-15-14(8-13)19-16(20)21-15/h2-8,10,18H,1H3,(H,19,20).
What are the key properties of 4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile?
4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile has a molecular weight of 279.30 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 43741551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).