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

C16H18N4O3 — CID 113049458

IUPACmethyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate
SMILESCCCC(=O)Nc1ccc(Nc2ccc(C(=O)OC)cc2)nn1
InChIInChI=1S/C16H18N4O3/c1-3-4-15(21)18-14-10-9-13(19-20-14)17-12-7-5-11(6-8-12)16(22)23-2/h5-10H,3-4H2,1-2H3,(H,17,19)(H,18,20,21)
InChIKeyKNBUYUZUNGEQOC-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.75
Rot. Bonds6

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

methyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate (PubChem CID 113049458) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is methyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate
PubChem CID113049458
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Namemethyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate
SMILESCCCC(=O)Nc1ccc(Nc2ccc(C(=O)OC)cc2)nn1
InChIInChI=1S/C16H18N4O3/c1-3-4-15(21)18-14-10-9-13(19-20-14)17-12-7-5-11(6-8-12)16(22)23-2/h5-10H,3-4H2,1-2H3,(H,17,19)(H,18,20,21)
InChIKeyKNBUYUZUNGEQOC-UHFFFAOYSA-N
XLogP2.75
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[6-(4-acetylanilino)pyridazin-3-yl]butanamide
CID 113049122
methyl 4-[[5-(butanoylamino)-2-pyridinyl]amino]benzoate
CID 113020725
N-[6-(4-acetamidoanilino)pyridazin-3-yl]butanamide
CID 113049268
methyl 4-[[6-(2-ethylbutanoylamino)pyridazin-3-yl]amino]benzoate
CID 113049466
methyl 4-[[6-[[2-(4-methylphenyl)acetyl]amino]pyridazin-3-yl]amino]benzoate
CID 113049499
methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate
CID 113049521
methyl 4-[[6-[[2-(2-methylphenyl)acetyl]amino]pyridazin-3-yl]amino]benzoate
CID 113049497
methyl 4-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-3-yl]amino]benzoate
CID 113049504
methyl 4-[[6-[[2-(3-methylphenyl)acetyl]amino]pyridazin-3-yl]amino]benzoate
CID 113049498
N-[6-(3-chloro-4-methylanilino)pyridazin-3-yl]butanamide
CID 113047760
N-[6-(4-methoxyanilino)pyridazin-3-yl]propanamide
CID 113048275
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]butanamide
CID 113050204

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate (CID 113049458) is methyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate is CCCC(=O)Nc1ccc(Nc2ccc(C(=O)OC)cc2)nn1.
What is the InChIKey of methyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate?
The InChIKey is KNBUYUZUNGEQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-3-4-15(21)18-14-10-9-13(19-20-14)17-12-7-5-11(6-8-12)16(22)23-2/h5-10H,3-4H2,1-2H3,(H,17,19)(H,18,20,21).
What are the key properties of methyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate?
methyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate has a molecular weight of 314.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(butanoylamino)pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 113049458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).