[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate

C18H16N2O4 — CID 7985868

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N(CC#N)c2ccccc2)c1
InChIInChI=1S/C18H16N2O4/c1-23-16-9-5-6-14(12-16)18(22)24-13-17(21)20(11-10-19)15-7-3-2-4-8-15/h2-9,12H,11,13H2,1H3
InChIKeyRAASQFNRXBMPFQ-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.41
Rot. Bonds6

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate (PubChem CID 7985868) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
PubChem CID7985868
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N(CC#N)c2ccccc2)c1
InChIInChI=1S/C18H16N2O4/c1-23-16-9-5-6-14(12-16)18(22)24-13-17(21)20(11-10-19)15-7-3-2-4-8-15/h2-9,12H,11,13H2,1H3
InChIKeyRAASQFNRXBMPFQ-UHFFFAOYSA-N
XLogP2.41
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.41
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] 3-chlorobenzoate
CID 7838552
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509401
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876211
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974113
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524791
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569478
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 46543094
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 55305657

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate (CID 7985868) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)N(CC#N)c2ccccc2)c1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is RAASQFNRXBMPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-23-16-9-5-6-14(12-16)18(22)24-13-17(21)20(11-10-19)15-7-3-2-4-8-15/h2-9,12H,11,13H2,1H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 324.34 g/mol, XLogP of 2.41, 6 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] 3-methoxybenzoate is sourced from PubChem (CID 7985868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).