methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate

C18H22N4O3 — CID 113049466

IUPACmethyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate
SMILESCCC(CC)C(=O)Nc1ccc(Nc2ccc(C(=O)OC)cc2)nn1
InChIInChI=1S/C18H22N4O3/c1-4-12(5-2)17(23)20-16-11-10-15(21-22-16)19-14-8-6-13(7-9-14)18(24)25-3/h6-12H,4-5H2,1-3H3,(H,19,21)(H,20,22,23)
InChIKeyCDNJODIIDJGIPX-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.38
Rot. Bonds7

About methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate

methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate (PubChem CID 113049466) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate
PubChem CID113049466
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate
SMILESCCC(CC)C(=O)Nc1ccc(Nc2ccc(C(=O)OC)cc2)nn1
InChIInChI=1S/C18H22N4O3/c1-4-12(5-2)17(23)20-16-11-10-15(21-22-16)19-14-8-6-13(7-9-14)18(24)25-3/h6-12H,4-5H2,1-3H3,(H,19,21)(H,20,22,23)
InChIKeyCDNJODIIDJGIPX-UHFFFAOYSA-N
XLogP3.38
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate with MolForge

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Related Compounds

2-ethyl-N-[6-(4-methoxyanilino)pyridazin-3-yl]butanamide
CID 113048284
methyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate
CID 113049458
2-ethyl-N-[6-(3,4,5-trimethoxyanilino)pyridazin-3-yl]butanamide
CID 113050576
methyl 4-[[6-[[2-(2-methylphenyl)acetyl]amino]pyridazin-3-yl]amino]benzoate
CID 113049497
methyl 4-[[6-[[2-(4-methylphenyl)acetyl]amino]pyridazin-3-yl]amino]benzoate
CID 113049499
methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate
CID 113049504
methyl 4-chloro-3-[[6-(2-ethylbutanoylamino)-3-pyridinyl]amino]benzoate
CID 113035445
methyl 4-[[6-[[2-(3-methylphenyl)acetyl]amino]pyridazin-3-yl]amino]benzoate
CID 113049498
2-ethyl-N-[6-(2-methoxyethylamino)pyridazin-3-yl]butanamide
CID 113039400
2-ethyl-N-[6-(2,3,4-trifluoroanilino)pyridazin-3-yl]butanamide
CID 113051469
methyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128150
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate (CID 113049466) is methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate is CCC(CC)C(=O)Nc1ccc(Nc2ccc(C(=O)OC)cc2)nn1.
What is the InChIKey of methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate?
The InChIKey is CDNJODIIDJGIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-12(5-2)17(23)20-16-11-10-15(21-22-16)19-14-8-6-13(7-9-14)18(24)25-3/h6-12H,4-5H2,1-3H3,(H,19,21)(H,20,22,23).
What are the key properties of methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate?
methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 113049466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).