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

C21H21N3O4 — CID 2588325

IUPAC[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCCN(CC)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O4/c1-3-23(4-2)18(25)14-28-21(27)19-16-12-8-9-13-17(16)20(26)24(22-19)15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3
InChIKeyMSUHISLQBUPPAA-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.41
Rot. Bonds6

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

[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 2588325) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID2588325
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCCN(CC)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H21N3O4/c1-3-23(4-2)18(25)14-28-21(27)19-16-12-8-9-13-17(16)20(26)24(22-19)15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3
InChIKeyMSUHISLQBUPPAA-UHFFFAOYSA-N
XLogP2.41
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 8578235
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 46606400
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184687
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3430058
[2-(diethylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534560
(4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42965873
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588400
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3316736

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 2588325) is [2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is CCN(CC)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is MSUHISLQBUPPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-23(4-2)18(25)14-28-21(27)19-16-12-8-9-13-17(16)20(26)24(22-19)15-10-6-5-7-11-15/h5-13H,3-4,14H2,1-2H3.
What are the key properties of [2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 2588325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).