[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

C22H23N3O4 — CID 8578235

IUPAC[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCCCCN(C)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H23N3O4/c1-3-4-14-24(2)19(26)15-29-22(28)20-17-12-8-9-13-18(17)21(27)25(23-20)16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3
InChIKeyXWEQTVIBHOMBDW-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.80
Rot. Bonds7

About [2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 8578235) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID8578235
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCCCCN(C)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H23N3O4/c1-3-4-14-24(2)19(26)15-29-22(28)20-17-12-8-9-13-18(17)21(27)25(23-20)16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3
InChIKeyXWEQTVIBHOMBDW-UHFFFAOYSA-N
XLogP2.80
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588325
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 46606400
(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8808402
[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
4-oxo-N-pentyl-3-phenylphthalazine-1-carboxamide
CID 7779349
(4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42965873

Frequently Asked Questions

What is the IUPAC name of [2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 8578235) is [2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is CCCCN(C)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of [2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is XWEQTVIBHOMBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-4-14-24(2)19(26)15-29-22(28)20-17-12-8-9-13-18(17)21(27)25(23-20)16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of [2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 8578235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).