(2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate

C19H17N3O4 — CID 2125118

IUPAC(2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)Nc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C19H17N3O4/c1-2-22-18(24)15-11-7-6-10-14(15)17(21-22)19(25)26-12-16(23)20-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,23)
InChIKeyAEAJARUKYHQWBN-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.21
Rot. Bonds5

About (2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate

(2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 2125118) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID2125118
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)Nc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C19H17N3O4/c1-2-22-18(24)15-11-7-6-10-14(15)17(21-22)19(25)26-12-16(23)20-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,23)
InChIKeyAEAJARUKYHQWBN-UHFFFAOYSA-N
XLogP2.21
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate (CID 2125118) is (2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCC(=O)Nc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of (2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is AEAJARUKYHQWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-2-22-18(24)15-11-7-6-10-14(15)17(21-22)19(25)26-12-16(23)20-13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,20,23).
What are the key properties of (2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate?
(2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2125118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).