[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate

C18H16N2O4 — CID 8524791

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESN#CCN(C(=O)COC(=O)c1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C18H16N2O4/c19-10-11-20(16-4-2-1-3-5-16)17(22)13-24-18(23)15-8-6-14(12-21)7-9-15/h1-9,21H,11-13H2
InChIKeyVRAMZCHQBOMEJP-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.89
Rot. Bonds6

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 8524791) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID8524791
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESN#CCN(C(=O)COC(=O)c1ccc(CO)cc1)c1ccccc1
InChIInChI=1S/C18H16N2O4/c19-10-11-20(16-4-2-1-3-5-16)17(22)13-24-18(23)15-8-6-14(12-21)7-9-15/h1-9,21H,11-13H2
InChIKeyVRAMZCHQBOMEJP-UHFFFAOYSA-N
XLogP1.89
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
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] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569478
[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] 3-methoxybenzoate
CID 7985868
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 7775974
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753170
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7830664
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 8524791) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate is N#CCN(C(=O)COC(=O)c1ccc(CO)cc1)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is VRAMZCHQBOMEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c19-10-11-20(16-4-2-1-3-5-16)17(22)13-24-18(23)15-8-6-14(12-21)7-9-15/h1-9,21H,11-13H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 324.34 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 8524791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).