methyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate

C22H22N4O3 — CID 109128150

IUPACmethyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
SMILESCCc1cccc(C)c1NC(=O)c1ccc(Nc2ccc(C(=O)OC)cc2)nn1
InChIInChI=1S/C22H22N4O3/c1-4-15-7-5-6-14(2)20(15)24-21(27)18-12-13-19(26-25-18)23-17-10-8-16(9-11-17)22(28)29-3/h5-13H,4H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyIWTCHOVULJVMLQ-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.13
Rot. Bonds6

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

methyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate (PubChem CID 109128150) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
PubChem CID109128150
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Namemethyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
SMILESCCc1cccc(C)c1NC(=O)c1ccc(Nc2ccc(C(=O)OC)cc2)nn1
InChIInChI=1S/C22H22N4O3/c1-4-15-7-5-6-14(2)20(15)24-21(27)18-12-13-19(26-25-18)23-17-10-8-16(9-11-17)22(28)29-3/h5-13H,4H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyIWTCHOVULJVMLQ-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-(4-acetamidoanilino)-N-(2-ethyl-6-methylphenyl)pyridazine-3-carboxamide
CID 109128147
N-(4-acetylphenyl)-6-(2-ethyl-6-methylanilino)pyridazine-3-carboxamide
CID 109128126
N-(2-ethyl-6-methylphenyl)-6-hydrazinylpyridazine-3-carboxamide
CID 62235210
methyl 4-[[6-[[2-(2-methylphenyl)acetyl]amino]pyridazin-3-yl]amino]benzoate
CID 113049497
ethyl 4-[[6-(4-ethylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109127983
methyl 4-[[6-[(2-chlorophenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109128634
N-(2-ethyl-6-methylphenyl)-6-(pentylamino)pyridazine-3-carboxamide
CID 109125388
methyl 4-[[2-(2-ethyl-6-methylanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112928934
ethyl 4-[[6-[(4-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127130
methyl 4-[[2-(2-ethyl-6-methylanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109315951
ethyl 4-[[6-(4-methoxyanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129362
N-(2-ethyl-6-methylphenyl)-5-(4-methoxyanilino)pyridine-2-carboxamide
CID 109198585

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate (CID 109128150) is methyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate is CCc1cccc(C)c1NC(=O)c1ccc(Nc2ccc(C(=O)OC)cc2)nn1.
What is the InChIKey of methyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
The InChIKey is IWTCHOVULJVMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-4-15-7-5-6-14(2)20(15)24-21(27)18-12-13-19(26-25-18)23-17-10-8-16(9-11-17)22(28)29-3/h5-13H,4H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of methyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate?
methyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[(2-ethyl-6-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 109128150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).