[2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

C16H19N3O4 — CID 2399215

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)NC(C)C)c2ccccc2c1=O
InChIInChI=1S/C16H19N3O4/c1-4-19-15(21)12-8-6-5-7-11(12)14(18-19)16(22)23-9-13(20)17-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,20)
InChIKeyQDMVVKIJHQVLNA-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.10
Rot. Bonds5

About [2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

[2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 2399215) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID2399215
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)NC(C)C)c2ccccc2c1=O
InChIInChI=1S/C16H19N3O4/c1-4-19-15(21)12-8-6-5-7-11(12)14(18-19)16(22)23-9-13(20)17-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,20)
InChIKeyQDMVVKIJHQVLNA-UHFFFAOYSA-N
XLogP1.10
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (CID 2399215) is [2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCC(=O)NC(C)C)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is QDMVVKIJHQVLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-4-19-15(21)12-8-6-5-7-11(12)14(18-19)16(22)23-9-13(20)17-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,17,20).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
[2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2399215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).