[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate

C19H17ClN2O4 — CID 8616387

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
SMILESCOc1ccc(Cl)cc1CC(=O)OCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C19H17ClN2O4/c1-25-17-8-7-15(20)11-14(17)12-19(24)26-13-18(23)22(10-9-21)16-5-3-2-4-6-16/h2-8,11H,10,12-13H2,1H3
InChIKeyWMIPDJIKACLASR-UHFFFAOYSA-N
MW372.81 g/mol
LogP2.99
Rot. Bonds7

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate (PubChem CID 8616387) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
PubChem CID8616387
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
SMILESCOc1ccc(Cl)cc1CC(=O)OCC(=O)N(CC#N)c1ccccc1
InChIInChI=1S/C19H17ClN2O4/c1-25-17-8-7-15(20)11-14(17)12-19(24)26-13-18(23)22(10-9-21)16-5-3-2-4-6-16/h2-8,11H,10,12-13H2,1H3
InChIKeyWMIPDJIKACLASR-UHFFFAOYSA-N
XLogP2.99
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 31393130
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876211
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974113
(2-cyanophenyl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616446
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 31394249
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509401
[2-(2-methoxyanilino)-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615244
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 46543094

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate (CID 8616387) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate is COc1ccc(Cl)cc1CC(=O)OCC(=O)N(CC#N)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate?
The InChIKey is WMIPDJIKACLASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-25-17-8-7-15(20)11-14(17)12-19(24)26-13-18(23)22(10-9-21)16-5-3-2-4-6-16/h2-8,11H,10,12-13H2,1H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate has a molecular weight of 372.81 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate is sourced from PubChem (CID 8616387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).