1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide

C22H22N4O3 — CID 26845076

IUPAC1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-14-5-8-17(9-6-14)23-22(29)18-10-11-21(28)26(25-18)13-20(27)24-19-12-15(2)4-7-16(19)3/h4-12H,13H2,1-3H3,(H,23,29)(H,24,27)
InChIKeyMSYPTSCBIRFMOU-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.06
Rot. Bonds5

About 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide

1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 26845076) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
PubChem CID26845076
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3cc(C)ccc3C)n2)cc1
InChIInChI=1S/C22H22N4O3/c1-14-5-8-17(9-6-14)23-22(29)18-10-11-21(28)26(25-18)13-20(27)24-19-12-15(2)4-7-16(19)3/h4-12H,13H2,1-3H3,(H,23,29)(H,24,27)
InChIKeyMSYPTSCBIRFMOU-UHFFFAOYSA-N
XLogP3.06
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-chloroanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 41247819
1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065956
1-[2-(4-fluoroanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 26845085
1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065987
1-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N-(3,4-dimethylphenyl)-6-oxopyridazine-3-carboxamide
CID 41248050
1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(3-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066085
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 44824027
N-(3,4-dimethylphenyl)-1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-6-oxopyridazine-3-carboxamide
CID 41248087
ethyl 2-[2-[[2-[3-[(4-methylphenyl)carbamoyl]-6-oxopyridazin-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 41247808
1-(3-anilino-3-oxopropyl)-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53066008
N-(4-methylphenyl)-6-oxo-1-(pyridin-4-ylmethyl)pyridazine-3-carboxamide
CID 41247807
N-(3,4-dimethylphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-6-oxopyridazine-3-carboxamide
CID 41248044

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide (CID 26845076) is 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide is Cc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3cc(C)ccc3C)n2)cc1.
What is the InChIKey of 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide?
The InChIKey is MSYPTSCBIRFMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-14-5-8-17(9-6-14)23-22(29)18-10-11-21(28)26(25-18)13-20(27)24-19-12-15(2)4-7-16(19)3/h4-12H,13H2,1-3H3,(H,23,29)(H,24,27).
What are the key properties of 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide?
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 26845076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).