[2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate

C25H27N3O5 — CID 27426793

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1
InChIInChI=1S/C25H27N3O5/c1-25(2,3)18-9-11-19(12-10-18)26-22(29)17-33-24(31)21-13-14-23(30)28(27-21)15-16-32-20-7-5-4-6-8-20/h4-14H,15-17H2,1-3H3,(H,26,29)
InChIKeyPFAKVWHXDKWOLA-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.42
Rot. Bonds8

About [2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate

[2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate (PubChem CID 27426793) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
PubChem CID27426793
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1
InChIInChI=1S/C25H27N3O5/c1-25(2,3)18-9-11-19(12-10-18)26-22(29)17-33-24(31)21-13-14-23(30)28(27-21)15-16-32-20-7-5-4-6-8-20/h4-14H,15-17H2,1-3H3,(H,26,29)
InChIKeyPFAKVWHXDKWOLA-UHFFFAOYSA-N
XLogP3.42
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080248
(4-acetamidophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 46552248
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 46628786
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 55430048
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 27427785
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 46628801
N-tert-butyl-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 30780750
N-(4-carbamoylphenyl)-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 26012508
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313682
[2-(4-tert-butylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841562
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 32615736
[2-(N-ethylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 46628831

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate (CID 27426793) is [2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate is CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
The InChIKey is PFAKVWHXDKWOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-25(2,3)18-9-11-19(12-10-18)26-22(29)17-33-24(31)21-13-14-23(30)28(27-21)15-16-32-20-7-5-4-6-8-20/h4-14H,15-17H2,1-3H3,(H,26,29).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate?
[2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate is sourced from PubChem (CID 27426793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).