4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide

C25H28N4O4 — CID 46148858

IUPAC4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccc(Oc2cnn(C)c(=O)c2Nc2ccc(C(=O)NCC3CCCO3)cc2)c(C)c1
InChIInChI=1S/C25H28N4O4/c1-16-6-11-21(17(2)13-16)33-22-15-27-29(3)25(31)23(22)28-19-9-7-18(8-10-19)24(30)26-14-20-5-4-12-32-20/h6-11,13,15,20,28H,4-5,12,14H2,1-3H3,(H,26,30)
InChIKeyVATJBOOTWWZPPS-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.84
Rot. Bonds7

About 4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide

4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46148858) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID46148858
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCc1ccc(Oc2cnn(C)c(=O)c2Nc2ccc(C(=O)NCC3CCCO3)cc2)c(C)c1
InChIInChI=1S/C25H28N4O4/c1-16-6-11-21(17(2)13-16)33-22-15-27-29(3)25(31)23(22)28-19-9-7-18(8-10-19)24(30)26-14-20-5-4-12-32-20/h6-11,13,15,20,28H,4-5,12,14H2,1-3H3,(H,26,30)
InChIKeyVATJBOOTWWZPPS-UHFFFAOYSA-N
XLogP3.84
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-(2-methoxy-4-methylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46114849
4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93158758
3-[[5-(3,5-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46146592
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 99780202
N-(oxolan-2-ylmethyl)-4-[[2-(2,4,6-trimethylanilino)acetyl]amino]benzamide
CID 54811884
3-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17205629
2-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 19475536
3-[[5-(4-chloro-3-methylphenoxy)-2-(3-fluorophenyl)-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46002261
4-[[5-(2,3-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 46148880
methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163
2-(2,5-dimethylanilino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252405

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 46148858) is 4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide is Cc1ccc(Oc2cnn(C)c(=O)c2Nc2ccc(C(=O)NCC3CCCO3)cc2)c(C)c1.
What is the InChIKey of 4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is VATJBOOTWWZPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16-6-11-21(17(2)13-16)33-22-15-27-29(3)25(31)23(22)28-19-9-7-18(8-10-19)24(30)26-14-20-5-4-12-32-20/h6-11,13,15,20,28H,4-5,12,14H2,1-3H3,(H,26,30).
What are the key properties of 4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide?
4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 448.52 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,4-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 46148858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).