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

C24H28N4O4 — CID 16502552

IUPAC[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)Nc2ccc(N(CC)CC)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H28N4O4/c1-4-15-28-23(30)20-10-8-7-9-19(20)22(26-28)24(31)32-16-21(29)25-17-11-13-18(14-12-17)27(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3,(H,25,29)
InChIKeyGDFVKDLCEJGCSS-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.45
Rot. Bonds9

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

[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 16502552) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID16502552
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)Nc2ccc(N(CC)CC)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H28N4O4/c1-4-15-28-23(30)20-10-8-7-9-19(20)22(26-28)24(31)32-16-21(29)25-17-11-13-18(14-12-17)27(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3,(H,25,29)
InChIKeyGDFVKDLCEJGCSS-UHFFFAOYSA-N
XLogP3.45
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602956
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502557
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[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-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502530
[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
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167876

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 16502552) is [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)Nc2ccc(N(CC)CC)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is GDFVKDLCEJGCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-4-15-28-23(30)20-10-8-7-9-19(20)22(26-28)24(31)32-16-21(29)25-17-11-13-18(14-12-17)27(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3,(H,25,29).
What are the key properties of [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylamino)anilino]-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 16502552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).