[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

C23H22ClN3O5 — CID 46625908

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc1
InChIInChI=1S/C23H22ClN3O5/c1-15-13-20(28)22(26-27(15)18-7-5-17(24)6-8-18)23(30)32-14-21(29)25-12-11-16-3-9-19(31-2)10-4-16/h3-10,13H,11-12,14H2,1-2H3,(H,25,29)
InChIKeyXJAHHLUFLSSCTR-UHFFFAOYSA-N
MW455.90 g/mol
LogP2.72
Rot. Bonds8

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 46625908) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID46625908
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc1
InChIInChI=1S/C23H22ClN3O5/c1-15-13-20(28)22(26-27(15)18-7-5-17(24)6-8-18)23(30)32-14-21(29)25-12-11-16-3-9-19(31-2)10-4-16/h3-10,13H,11-12,14H2,1-2H3,(H,25,29)
InChIKeyXJAHHLUFLSSCTR-UHFFFAOYSA-N
XLogP2.72
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27805528
[2-(2-methylpropylamino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 40709176
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409123
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 8537721
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614932
[2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27966034
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29240004
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358005
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33126295
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33124842
2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46670271
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33125830

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 46625908) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is COc1ccc(CCNC(=O)COC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is XJAHHLUFLSSCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-15-13-20(28)22(26-27(15)18-7-5-17(24)6-8-18)23(30)32-14-21(29)25-12-11-16-3-9-19(31-2)10-4-16/h3-10,13H,11-12,14H2,1-2H3,(H,25,29).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 455.90 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 46625908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).