ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate

C22H21N3O4 — CID 7671956

IUPACethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3C)ccc2=O)cc1
InChIInChI=1S/C22H21N3O4/c1-3-29-22(28)16-8-10-17(11-9-16)23-20(26)14-25-21(27)13-12-19(24-25)18-7-5-4-6-15(18)2/h4-13H,3,14H2,1-2H3,(H,23,26)
InChIKeyDHKUNJIQTNLHOU-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.03
Rot. Bonds6

About ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate (PubChem CID 7671956) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
PubChem CID7671956
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Nameethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3C)ccc2=O)cc1
InChIInChI=1S/C22H21N3O4/c1-3-29-22(28)16-8-10-17(11-9-16)23-20(26)14-25-21(27)13-12-19(24-25)18-7-5-4-6-15(18)2/h4-13H,3,14H2,1-2H3,(H,23,26)
InChIKeyDHKUNJIQTNLHOU-UHFFFAOYSA-N
XLogP3.03
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-methylphenyl)-2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7671928
ethyl 4-[[2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7664475
ethyl 4-[[2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 41376414
ethyl 4-[[2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7662139
ethyl 4-[[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7660081
methyl 4-[[2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 7672095
ethyl 2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetate
CID 7671911
ethyl 4-[[2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate
CID 41376352
2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]acetamide
CID 3224444
2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-methylphenyl)acetamide
CID 7662633
N-(2,3-dichlorophenyl)-2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7672039
N-(2-methoxyethyl)-2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 3224443

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate (CID 7671956) is ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3C)ccc2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
The InChIKey is DHKUNJIQTNLHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-3-29-22(28)16-8-10-17(11-9-16)23-20(26)14-25-21(27)13-12-19(24-25)18-7-5-4-6-15(18)2/h4-13H,3,14H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate has a molecular weight of 391.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(2-methylphenyl)-6-oxopyridazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 7671956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).