[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate

C20H25N3O5 — CID 18289394

IUPAC[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OC(C)C(=O)Nc2ccc(OCC)cc2)ccc1=O
InChIInChI=1S/C20H25N3O5/c1-4-6-13-23-18(24)12-11-17(22-23)20(26)28-14(3)19(25)21-15-7-9-16(10-8-15)27-5-2/h7-12,14H,4-6,13H2,1-3H3,(H,21,25)
InChIKeySAXGNAXYNZKUGB-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.63
Rot. Bonds9

About [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate (PubChem CID 18289394) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
PubChem CID18289394
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OC(C)C(=O)Nc2ccc(OCC)cc2)ccc1=O
InChIInChI=1S/C20H25N3O5/c1-4-6-13-23-18(24)12-11-17(22-23)20(26)28-14(3)19(25)21-15-7-9-16(10-8-15)27-5-2/h7-12,14H,4-6,13H2,1-3H3,(H,21,25)
InChIKeySAXGNAXYNZKUGB-UHFFFAOYSA-N
XLogP2.63
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18091621
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18283472
[(2R)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 51912085
[2-(4-acetamidoanilino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 30682315
1-butyl-6-oxo-N-[4-(propan-2-ylcarbamoylamino)phenyl]pyridazine-3-carboxamide
CID 38166467
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 46618709
N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-6-oxo-1-propylpyridazine-3-carbohydrazide
CID 31211747
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731514
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 33302113
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420010
1-butyl-6-oxo-N-[1-[4-(propanoylamino)phenyl]ethyl]pyridazine-3-carboxamide
CID 55657872

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate (CID 18289394) is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate is CCCCn1nc(C(=O)OC(C)C(=O)Nc2ccc(OCC)cc2)ccc1=O.
What is the InChIKey of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate?
The InChIKey is SAXGNAXYNZKUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-4-6-13-23-18(24)12-11-17(22-23)20(26)28-14(3)19(25)21-15-7-9-16(10-8-15)27-5-2/h7-12,14H,4-6,13H2,1-3H3,(H,21,25).
What are the key properties of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate?
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18289394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).