[2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

C17H21N3O4 — CID 2110627

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)NCC(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H21N3O4/c1-4-20-16(22)13-8-6-5-7-12(13)15(19-20)17(23)24-10-14(21)18-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,21)
InChIKeyGZPWAWVDRSFCOT-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.35
Rot. Bonds6

About [2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate

[2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (PubChem CID 2110627) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
PubChem CID2110627
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
SMILESCCn1nc(C(=O)OCC(=O)NCC(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H21N3O4/c1-4-20-16(22)13-8-6-5-7-12(13)15(19-20)17(23)24-10-14(21)18-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,21)
InChIKeyGZPWAWVDRSFCOT-UHFFFAOYSA-N
XLogP1.35
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate (CID 2110627) is [2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is CCn1nc(C(=O)OCC(=O)NCC(C)C)c2ccccc2c1=O.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
The InChIKey is GZPWAWVDRSFCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-20-16(22)13-8-6-5-7-12(13)15(19-20)17(23)24-10-14(21)18-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,21).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate?
[2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2110627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).