N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide

C22H21BrN4O4 — CID 121051137

IUPACN-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCC(=O)NCCOc1ccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)cc1
InChIInChI=1S/C22H21BrN4O4/c1-15(28)24-12-13-31-19-8-6-18(7-9-19)25-21(29)14-27-22(30)11-10-20(26-27)16-2-4-17(23)5-3-16/h2-11H,12-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyYQSNOGGMYSFHQF-UHFFFAOYSA-N
MW485.34 g/mol
LogP2.83
Rot. Bonds8

About N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide

N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 121051137) has the molecular formula C22H21BrN4O4 and a molecular weight of 485.34 g/mol. Its IUPAC name is N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID121051137
Molecular FormulaC22H21BrN4O4
Molecular Weight485.34 g/mol
Exact Mass484.07
IUPAC NameN-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCC(=O)NCCOc1ccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)cc1
InChIInChI=1S/C22H21BrN4O4/c1-15(28)24-12-13-31-19-8-6-18(7-9-19)25-21(29)14-27-22(30)11-10-20(26-27)16-2-4-17(23)5-3-16/h2-11H,12-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyYQSNOGGMYSFHQF-UHFFFAOYSA-N
XLogP2.83
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050682
N-(4-bromophenyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7660079
ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 41376414
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]acetamide
CID 121051121
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 7662136
N-[2-(4-methoxyphenoxy)ethyl]-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 121050625
N-(4-acetamidophenyl)-4-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]butanamide
CID 16884859
N-(4-acetamidophenyl)-2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7659832
N-(4-bromo-3-methylphenyl)-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide
CID 121051100
ethyl 4-[[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7662139
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7662101
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 51048661

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide (CID 121051137) is N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide is CC(=O)NCCOc1ccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)cc1.
What is the InChIKey of N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is YQSNOGGMYSFHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O4/c1-15(28)24-12-13-31-19-8-6-18(7-9-19)25-21(29)14-27-22(30)11-10-20(26-27)16-2-4-17(23)5-3-16/h2-11H,12-14H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide?
N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 485.34 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-acetamidoethoxy)phenyl]-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 121051137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).