N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide

C17H19N3O4 — CID 46994347

IUPACN-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide
SMILESC=C(C)COc1ccccc1C(=O)NCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C17H19N3O4/c1-12(2)11-24-14-6-4-3-5-13(14)17(23)18-9-10-20-16(22)8-7-15(21)19-20/h3-8H,1,9-11H2,2H3,(H,18,23)(H,19,21)
InChIKeyOBDKRCBFYVUHTL-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.92
Rot. Bonds7

About N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide

N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide (PubChem CID 46994347) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide.

Molecular Properties

Compound NameN-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide
PubChem CID46994347
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide
SMILESC=C(C)COc1ccccc1C(=O)NCCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C17H19N3O4/c1-12(2)11-24-14-6-4-3-5-13(14)17(23)18-9-10-20-16(22)8-7-15(21)19-20/h3-8H,1,9-11H2,2H3,(H,18,23)(H,19,21)
InChIKeyOBDKRCBFYVUHTL-UHFFFAOYSA-N
XLogP0.92
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoxy)-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 46982086
2-(2-methylprop-2-enoxy)-N-(2-pyrrolidin-1-ylsulfonylethyl)benzamide
CID 46994853
N-[2-(2-methylprop-2-enoxy)ethyl]-2-prop-2-enoxybenzamide
CID 115700247
N-(4-anilinophenyl)-2-(2-methylprop-2-enoxy)benzamide
CID 17130408
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-2-(2-methylprop-2-enoxy)benzamide
CID 46982449
2-propoxy-N-propylbenzamide
CID 58831728
N-(3-methylphenyl)-2-(2-methylprop-2-enoxy)benzamide
CID 17130400
2-(2-methylprop-2-enoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131528
1,2-bis(2-methylprop-2-enoxy)benzene
CID 10878622
2-(2-methylprop-2-enoxy)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 50958894
2-fluoro-N-[2-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17113262
2-ethoxy-N-[2-[3-(furan-2-yl)-6-oxopyridazin-1-yl]ethyl]benzamide
CID 16905515

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide?
The IUPAC name of N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide (CID 46994347) is N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide.
What is the SMILES notation for N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide?
The canonical SMILES for N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide is C=C(C)COc1ccccc1C(=O)NCCn1[nH]c(=O)ccc1=O.
What is the InChIKey of N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide?
The InChIKey is OBDKRCBFYVUHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-12(2)11-24-14-6-4-3-5-13(14)17(23)18-9-10-20-16(22)8-7-15(21)19-20/h3-8H,1,9-11H2,2H3,(H,18,23)(H,19,21).
What are the key properties of N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide?
N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide has a molecular weight of 329.36 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethyl]-2-(2-methylprop-2-enoxy)benzamide is sourced from PubChem (CID 46994347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).