[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

C22H20N4O4 — CID 2400162

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C22H20N4O4/c1-2-26-21(28)18-12-7-6-11-17(18)20(24-26)22(29)30-15-19(27)25(14-8-13-23)16-9-4-3-5-10-16/h3-7,9-12H,2,8,14-15H2,1H3
InChIKeyUHQLGUMAZUJFNT-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.52
Rot. Bonds7

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 2400162) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID2400162
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C22H20N4O4/c1-2-26-21(28)18-12-7-6-11-17(18)20(24-26)22(29)30-15-19(27)25(14-8-13-23)16-9-4-3-5-10-16/h3-7,9-12H,2,8,14-15H2,1H3
InChIKeyUHQLGUMAZUJFNT-UHFFFAOYSA-N
XLogP2.52
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (CID 2400162) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is UHQLGUMAZUJFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-2-26-21(28)18-12-7-6-11-17(18)20(24-26)22(29)30-15-19(27)25(14-8-13-23)16-9-4-3-5-10-16/h3-7,9-12H,2,8,14-15H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2400162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).