ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate

C22H22N4O3 — CID 109127759

IUPACethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(C(=O)Nc3cc(C)cc(C)c3)nn2)cc1
InChIInChI=1S/C22H22N4O3/c1-4-29-22(28)16-5-7-17(8-6-16)23-20-10-9-19(25-26-20)21(27)24-18-12-14(2)11-15(3)13-18/h5-13H,4H2,1-3H3,(H,23,26)(H,24,27)
InChIKeySGIKJOWADOSIKK-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.27
Rot. Bonds6

About ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate

ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate (PubChem CID 109127759) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
PubChem CID109127759
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(C(=O)Nc3cc(C)cc(C)c3)nn2)cc1
InChIInChI=1S/C22H22N4O3/c1-4-29-22(28)16-5-7-17(8-6-16)23-20-10-9-19(25-26-20)21(27)24-18-12-14(2)11-15(3)13-18/h5-13H,4H2,1-3H3,(H,23,26)(H,24,27)
InChIKeySGIKJOWADOSIKK-UHFFFAOYSA-N
XLogP4.27
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[6-[(4-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127130
ethyl 4-[[6-(4-ethylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109127983
ethyl 4-[[6-(4-methoxyanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129362
ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127567
ethyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]pyridazine-3-carbonyl]amino]benzoate
CID 109130228
ethyl 4-[[6-(2-chloroanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128602
N-(4-acetylphenyl)-6-(3,5-dimethylanilino)pyridazine-3-carboxamide
CID 109127716
6-[4-(dimethylamino)anilino]-N-(3,5-dimethylphenyl)pyridazine-3-carboxamide
CID 109127754
ethyl 4-[[4-[(3,5-dimethylphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109315230
6-(4-methylanilino)-N-(4-methylphenyl)pyridazine-3-carboxamide
CID 109127010
ethyl 4-[[6-[(3,4-difluorobenzoyl)amino]pyridazin-3-yl]amino]benzoate
CID 113050458
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate (CID 109127759) is ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccc(C(=O)Nc3cc(C)cc(C)c3)nn2)cc1.
What is the InChIKey of ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
The InChIKey is SGIKJOWADOSIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-29-22(28)16-5-7-17(8-6-16)23-20-10-9-19(25-26-20)21(27)24-18-12-14(2)11-15(3)13-18/h5-13H,4H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 109127759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).