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

C21H20IN3O3 — CID 41241252

IUPACN-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide
SMILESCCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccccc3I)n2)cc1
InChIInChI=1S/C21H20IN3O3/c1-2-28-16-9-7-15(8-10-16)19-11-12-20(26)25(24-19)14-13-23-21(27)17-5-3-4-6-18(17)22/h3-12H,2,13-14H2,1H3,(H,23,27)
InChIKeyVNDRDIKTIRHSNU-UHFFFAOYSA-N
MW489.31 g/mol
LogP3.34
Rot. Bonds7

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

N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide (PubChem CID 41241252) has the molecular formula C21H20IN3O3 and a molecular weight of 489.31 g/mol. Its IUPAC name is N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide
PubChem CID41241252
Molecular FormulaC21H20IN3O3
Molecular Weight489.31 g/mol
Exact Mass489.05
IUPAC NameN-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide
SMILESCCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccccc3I)n2)cc1
InChIInChI=1S/C21H20IN3O3/c1-2-28-16-9-7-15(8-10-16)19-11-12-20(26)25(24-19)14-13-23-21(27)17-5-3-4-6-18(17)22/h3-12H,2,13-14H2,1H3,(H,23,27)
InChIKeyVNDRDIKTIRHSNU-UHFFFAOYSA-N
XLogP3.34
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-fluorobenzamide
CID 41241135
N-[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide
CID 18569757
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-iodobenzamide
CID 41241225
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 121050519
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-4-methoxybenzamide
CID 41241118
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2,4-difluorobenzamide
CID 41241218
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]-1,3-benzothiazole-2-carboxamide
CID 121033824
3-bromo-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide
CID 41241203
5-chloro-N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]thiophene-2-carboxamide
CID 121033838
2-ethylsulfanyl-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]benzamide
CID 121033580
2-iodo-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzamide
CID 121058925

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide?
The IUPAC name of N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide (CID 41241252) is N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide.
What is the SMILES notation for N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide?
The canonical SMILES for N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide is CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccccc3I)n2)cc1.
What is the InChIKey of N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide?
The InChIKey is VNDRDIKTIRHSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN3O3/c1-2-28-16-9-7-15(8-10-16)19-11-12-20(26)25(24-19)14-13-23-21(27)17-5-3-4-6-18(17)22/h3-12H,2,13-14H2,1H3,(H,23,27).
What are the key properties of N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide?
N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide has a molecular weight of 489.31 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-2-iodobenzamide is sourced from PubChem (CID 41241252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).