methyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate

C21H18ClN3O3 — CID 109244895

IUPACmethyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cncc(Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C21H18ClN3O3/c1-13-7-8-15(10-18(13)22)24-16-9-14(11-23-12-16)20(26)25-19-6-4-3-5-17(19)21(27)28-2/h3-12,24H,1-2H3,(H,25,26)
InChIKeyADEQCDZYYBXTLO-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.83
Rot. Bonds5

About methyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate

methyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109244895) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is methyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109244895
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Namemethyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cncc(Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C21H18ClN3O3/c1-13-7-8-15(10-18(13)22)24-16-9-14(11-23-12-16)20(26)25-19-6-4-3-5-17(19)21(27)28-2/h3-12,24H,1-2H3,(H,25,26)
InChIKeyADEQCDZYYBXTLO-UHFFFAOYSA-N
XLogP4.83
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[5-(3-methylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109241968
methyl 2-[[5-[(2,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109242696
methyl 2-[[6-(3-chloro-4-methylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109128960
methyl 2-[[5-(propylamino)pyridine-3-carbonyl]amino]benzoate
CID 109223106
N-(3-acetamidophenyl)-5-(3-chloro-4-methylanilino)pyridine-3-carboxamide
CID 109244893
3-N-(3-chloro-4-methylphenyl)-5-N-(2-methylphenyl)pyridine-3,5-dicarboxamide
CID 109107869
N-(2-chlorophenyl)-5-(3,4-dimethoxyanilino)pyridine-3-carboxamide
CID 109244385
methyl 2-[[5-(cyclopropylamino)pyridine-3-carbonyl]amino]benzoate
CID 109223896
methyl 2-[[5-(cyclopentylamino)pyridine-3-carbonyl]amino]benzoate
CID 109226206
N-(2-chlorophenyl)-5-(3,5-dimethylanilino)pyridine-3-carboxamide
CID 109243068
N-(4-chloro-2-methoxy-5-methylphenyl)-5-(4-fluoroanilino)pyridine-3-carboxamide
CID 109244354
methyl 3-[[5-[(3,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109242927

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate (CID 109244895) is methyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cncc(Nc2ccc(C)c(Cl)c2)c1.
What is the InChIKey of methyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is ADEQCDZYYBXTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-13-7-8-15(10-18(13)22)24-16-9-14(11-23-12-16)20(26)25-19-6-4-3-5-17(19)21(27)28-2/h3-12,24H,1-2H3,(H,25,26).
What are the key properties of methyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate?
methyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 395.85 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3-chloro-4-methylanilino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109244895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).