[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C20H16N4O4 — CID 8832838

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESN#CCc1ccc(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H16N4O4/c21-10-9-13-5-7-14(8-6-13)22-18(25)12-28-19(26)11-17-15-3-1-2-4-16(15)20(27)24-23-17/h1-8H,9,11-12H2,(H,22,25)(H,24,27)
InChIKeyYMRFDUIJKGFDPU-UHFFFAOYSA-N
MW376.37 g/mol
LogP1.71
Rot. Bonds6

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 8832838) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID8832838
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESN#CCc1ccc(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H16N4O4/c21-10-9-13-5-7-14(8-6-13)22-18(25)12-28-19(26)11-17-15-3-1-2-4-16(15)20(27)24-23-17/h1-8H,9,11-12H2,(H,22,25)(H,24,27)
InChIKeyYMRFDUIJKGFDPU-UHFFFAOYSA-N
XLogP1.71
TPSA124.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251491
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251543
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251476
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7432641
N-(4-cyanophenyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 26703210
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789862
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135562074
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251522
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 8871895
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789679
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251322

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 8832838) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is N#CCc1ccc(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is YMRFDUIJKGFDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c21-10-9-13-5-7-14(8-6-13)22-18(25)12-28-19(26)11-17-15-3-1-2-4-16(15)20(27)24-23-17/h1-8H,9,11-12H2,(H,22,25)(H,24,27).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 376.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 8832838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).