ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate

C22H22N4O3 — CID 109127567

IUPACethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(C(=O)Nc3ccc(C)cc3C)nn2)cc1
InChIInChI=1S/C22H22N4O3/c1-4-29-22(28)16-6-8-17(9-7-16)23-20-12-11-19(25-26-20)21(27)24-18-10-5-14(2)13-15(18)3/h5-13H,4H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyHOWZCEIAEDEAGU-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.27
Rot. Bonds6

About ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate

ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate (PubChem CID 109127567) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
PubChem CID109127567
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Nameethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(C(=O)Nc3ccc(C)cc3C)nn2)cc1
InChIInChI=1S/C22H22N4O3/c1-4-29-22(28)16-6-8-17(9-7-16)23-20-12-11-19(25-26-20)21(27)24-18-10-5-14(2)13-15(18)3/h5-13H,4H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyHOWZCEIAEDEAGU-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

Analyze ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[6-[(4-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127130
ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127759
ethyl 4-[[6-(4-ethylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109127983
ethyl 4-[[6-(4-methoxyanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129362
methyl 3-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127560
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
methyl 4-[[5-[(2,4-dimethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109290743
ethyl 2-[[6-[(4-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127135
ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 112848178
ethyl 2-[[6-(4-methoxyanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129372
6-(4-methylanilino)-N-(4-methylphenyl)pyridazine-3-carboxamide
CID 109127010

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate (CID 109127567) is ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccc(C(=O)Nc3ccc(C)cc3C)nn2)cc1.
What is the InChIKey of ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
The InChIKey is HOWZCEIAEDEAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-29-22(28)16-6-8-17(9-7-16)23-20-12-11-19(25-26-20)21(27)24-18-10-5-14(2)13-15(18)3/h5-13H,4H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of ethyl 4-[[6-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
ethyl 4-[[6-[(2,4-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-[(2,4-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 109127567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).