3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide

C21H20BrN3O3 — CID 41241203

IUPAC3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide
SMILESCCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3cccc(Br)c3)n2)cc1
InChIInChI=1S/C21H20BrN3O3/c1-2-28-18-8-6-15(7-9-18)19-10-11-20(26)25(24-19)13-12-23-21(27)16-4-3-5-17(22)14-16/h3-11,14H,2,12-13H2,1H3,(H,23,27)
InChIKeyNRGZGSCPNFNZOM-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.50
Rot. Bonds7

About 3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide

3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide (PubChem CID 41241203) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide
PubChem CID41241203
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide
SMILESCCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3cccc(Br)c3)n2)cc1
InChIInChI=1S/C21H20BrN3O3/c1-2-28-18-8-6-15(7-9-18)19-10-11-20(26)25(24-19)13-12-23-21(27)16-4-3-5-17(22)14-16/h3-11,14H,2,12-13H2,1H3,(H,23,27)
InChIKeyNRGZGSCPNFNZOM-UHFFFAOYSA-N
XLogP3.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-methoxybenzamide
CID 41241118
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-iodobenzamide
CID 41241225
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-fluorobenzamide
CID 41241135
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide
CID 41241252
3,4-diethoxy-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]benzamide
CID 41240868
2,4-dichloro-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide
CID 41241199
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2,4-difluorobenzamide
CID 41241218
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121050519
N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-3,4-diethoxybenzamide
CID 41241080
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-1,3-benzothiazole-2-carboxamide
CID 121033824
5-chloro-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]thiophene-2-carboxamide
CID 121033838
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051815

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide (CID 41241203) is 3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide is CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3cccc(Br)c3)n2)cc1.
What is the InChIKey of 3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide?
The InChIKey is NRGZGSCPNFNZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-2-28-18-8-6-15(7-9-18)19-10-11-20(26)25(24-19)13-12-23-21(27)16-4-3-5-17(22)14-16/h3-11,14H,2,12-13H2,1H3,(H,23,27).
What are the key properties of 3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide?
3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide has a molecular weight of 442.31 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 41241203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).