[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C21H21N3O5 — CID 2534747

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCOc1cccc(NC(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H21N3O5/c1-13(2)24-20(26)17-10-5-4-9-16(17)19(23-24)21(27)29-12-18(25)22-14-7-6-8-15(11-14)28-3/h4-11,13H,12H2,1-3H3,(H,22,25)
InChIKeyKXBUKLZQTIIJTI-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.78
Rot. Bonds6

About [2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 2534747) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID2534747
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCOc1cccc(NC(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1
InChIInChI=1S/C21H21N3O5/c1-13(2)24-20(26)17-10-5-4-9-16(17)19(23-24)21(27)29-12-18(25)22-14-7-6-8-15(11-14)28-3/h4-11,13H,12H2,1-3H3,(H,22,25)
InChIKeyKXBUKLZQTIIJTI-UHFFFAOYSA-N
XLogP2.78
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500568
[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325149
[2-(3-nitroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534829
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2403876
[2-(4-hydroxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46648248
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325445
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46818084
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795355
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3954046
N-[4-[(2-methoxyacetyl)amino]phenyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46421233
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486593
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 2534747) is [2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is COc1cccc(NC(=O)COC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is KXBUKLZQTIIJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13(2)24-20(26)17-10-5-4-9-16(17)19(23-24)21(27)29-12-18(25)22-14-7-6-8-15(11-14)28-3/h4-11,13H,12H2,1-3H3,(H,22,25).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 2534747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).