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

C17H21N3O4 — CID 2602836

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)NC(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H21N3O4/c1-4-9-20-16(22)13-8-6-5-7-12(13)15(19-20)17(23)24-10-14(21)18-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,21)
InChIKeyAGLGCEQRFMGLBO-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.49
Rot. Bonds6

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

[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 2602836) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID2602836
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)NC(C)C)c2ccccc2c1=O
InChIInChI=1S/C17H21N3O4/c1-4-9-20-16(22)13-8-6-5-7-12(13)15(19-20)17(23)24-10-14(21)18-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,21)
InChIKeyAGLGCEQRFMGLBO-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636588
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3361667
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680435
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2648597
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502557
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419594
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2403876
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502559

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 2602836) is [2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)NC(C)C)c2ccccc2c1=O.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is AGLGCEQRFMGLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-9-20-16(22)13-8-6-5-7-12(13)15(19-20)17(23)24-10-14(21)18-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,18,21).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.49, 6 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] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 2602836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).