[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

C22H21N3O5 — CID 2602956

IUPAC[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H21N3O5/c1-3-12-25-21(28)18-7-5-4-6-17(18)20(24-25)22(29)30-13-19(27)23-16-10-8-15(9-11-16)14(2)26/h4-11H,3,12-13H2,1-2H3,(H,23,27)
InChIKeyTZXZSEVFCOIACF-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.80
Rot. Bonds7

About [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 2602956) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID2602956
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H21N3O5/c1-3-12-25-21(28)18-7-5-4-6-17(18)20(24-25)22(29)30-13-19(27)23-16-10-8-15(9-11-16)14(2)26/h4-11H,3,12-13H2,1-2H3,(H,23,27)
InChIKeyTZXZSEVFCOIACF-UHFFFAOYSA-N
XLogP2.80
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502552
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502557
[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502867
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 42966055
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2403876
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-(4-butan-2-ylanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543606
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8951823
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325325
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502559
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 3361667

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 2602956) is [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is TZXZSEVFCOIACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-3-12-25-21(28)18-7-5-4-6-17(18)20(24-25)22(29)30-13-19(27)23-16-10-8-15(9-11-16)14(2)26/h4-11H,3,12-13H2,1-2H3,(H,23,27).
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 2602956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).