[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate

C25H28N4O4 — CID 55536850

IUPAC[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
SMILESCc1nn(C)c(=O)c(C(=O)OCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)c1C
InChIInChI=1S/C25H28N4O4/c1-16(2)29(21-13-11-20(12-14-21)26-19-9-7-6-8-10-19)22(30)15-33-25(32)23-17(3)18(4)27-28(5)24(23)31/h6-14,16,26H,15H2,1-5H3
InChIKeyQCLWEBNMOBRDIX-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.74
Rot. Bonds7

About [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate

[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate (PubChem CID 55536850) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
PubChem CID55536850
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
SMILESCc1nn(C)c(=O)c(C(=O)OCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)c1C
InChIInChI=1S/C25H28N4O4/c1-16(2)29(21-13-11-20(12-14-21)26-19-9-7-6-8-10-19)22(30)15-33-25(32)23-17(3)18(4)27-28(5)24(23)31/h6-14,16,26H,15H2,1-5H3
InChIKeyQCLWEBNMOBRDIX-UHFFFAOYSA-N
XLogP3.74
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16502530
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519642
2-O-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504871
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55506974
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46647116
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42982632
ethyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 52563002
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2,6-dichlorobenzoate
CID 55314052
3-[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539274
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 6-acetamidohexanoate
CID 55734686
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 43015443
N-(4-anilinophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 9114459

Frequently Asked Questions

What is the IUPAC name of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate?
The IUPAC name of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate (CID 55536850) is [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate?
The canonical SMILES for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate is Cc1nn(C)c(=O)c(C(=O)OCC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)c1C.
What is the InChIKey of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate?
The InChIKey is QCLWEBNMOBRDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16(2)29(21-13-11-20(12-14-21)26-19-9-7-6-8-10-19)22(30)15-33-25(32)23-17(3)18(4)27-28(5)24(23)31/h6-14,16,26H,15H2,1-5H3.
What are the key properties of [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate?
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 55536850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).