[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C23H21N3O5 — CID 31105164

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccccc1C(=O)OCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C23H21N3O5/c1-16-20(17(2)31-25-16)14-29-21-11-7-6-10-19(21)23(28)30-15-22(27)26(13-12-24)18-8-4-3-5-9-18/h3-11H,13-15H2,1-2H3
InChIKeyGUOFKADUYAPCTF-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.58
Rot. Bonds8

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 31105164) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID31105164
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccccc1C(=O)OCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C23H21N3O5/c1-16-20(17(2)31-25-16)14-29-21-11-7-6-10-19(21)23(28)30-15-22(27)26(13-12-24)18-8-4-3-5-9-18/h3-11H,13-15H2,1-2H3
InChIKeyGUOFKADUYAPCTF-UHFFFAOYSA-N
XLogP3.58
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 31101751
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2399711
2-phenylethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55335080
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7654825
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 30471712
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-(N-methylanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2589269
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7654844
N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide
CID 112777798
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867425
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764903
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 16513054

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 31105164) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccccc1C(=O)OCC(=O)N(CC#N)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is GUOFKADUYAPCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-16-20(17(2)31-25-16)14-29-21-11-7-6-10-19(21)23(28)30-15-22(27)26(13-12-24)18-8-4-3-5-9-18/h3-11H,13-15H2,1-2H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 419.44 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 31105164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).