[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate

C19H16N2O4 — CID 2504514

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccc(C=O)cc1)c1ccccc1
InChIInChI=1S/C19H16N2O4/c20-11-4-12-21(17-5-2-1-3-6-17)18(23)14-25-19(24)16-9-7-15(13-22)8-10-16/h1-3,5-10,13H,4,12,14H2
InChIKeyQWFMBPZHYXLLJL-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.60
Rot. Bonds7

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate (PubChem CID 2504514) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
PubChem CID2504514
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
SMILESN#CCCN(C(=O)COC(=O)c1ccc(C=O)cc1)c1ccccc1
InChIInChI=1S/C19H16N2O4/c20-11-4-12-21(17-5-2-1-3-6-17)18(23)14-25-19(24)16-9-7-15(13-22)8-10-16/h1-3,5-10,13H,4,12,14H2
InChIKeyQWFMBPZHYXLLJL-UHFFFAOYSA-N
XLogP2.60
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-cyanoethyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7966638
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612560
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753170
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790207
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 4-fluorobenzoate
CID 2640344
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2353432
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501289
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-cyanobenzoate
CID 2592354
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 2686977
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133503
methyl 4-[2-[N-(2-cyanoethyl)anilino]-2-oxoethoxy]benzoate
CID 51172550

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate (CID 2504514) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate is N#CCCN(C(=O)COC(=O)c1ccc(C=O)cc1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate?
The InChIKey is QWFMBPZHYXLLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c20-11-4-12-21(17-5-2-1-3-6-17)18(23)14-25-19(24)16-9-7-15(13-22)8-10-16/h1-3,5-10,13H,4,12,14H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate has a molecular weight of 336.35 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 2504514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).