ethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate

C21H18ClN3O3 — CID 109177554

IUPACethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccnc(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN3O3/c1-2-28-21(27)17-5-3-4-6-18(17)25-20(26)14-11-12-23-19(13-14)24-16-9-7-15(22)8-10-16/h3-13H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyBUOKBBKXQWQKCB-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.91
Rot. Bonds6

About ethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate

ethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate (PubChem CID 109177554) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate
PubChem CID109177554
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Nameethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccnc(Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN3O3/c1-2-28-21(27)17-5-3-4-6-18(17)25-20(26)14-11-12-23-19(13-14)24-16-9-7-15(22)8-10-16/h3-13H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyBUOKBBKXQWQKCB-UHFFFAOYSA-N
XLogP4.91
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[4-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109179002
methyl 2-[[2-(4-ethylanilino)pyridine-4-carbonyl]amino]benzoate
CID 109176912
ethyl 2-[[2-(butylamino)pyridine-4-carbonyl]amino]benzoate
CID 109165643
methyl 2-[[2-(4-fluoroanilino)pyridine-4-carbonyl]amino]benzoate
CID 109177338
ethyl 4-[(2-anilinopyridine-4-carbonyl)amino]benzoate
CID 109176152
ethyl 2-[[6-[(4-chlorobenzoyl)amino]-3-pyridinyl]amino]benzoate
CID 113037011
ethyl 2-[[2-(cycloheptylamino)pyridine-4-carbonyl]amino]benzoate
CID 109175109
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
ethyl 2-[[5-[(4-chlorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109163526
ethyl 2-[[2-[(3-methylphenyl)methylamino]pyridine-4-carbonyl]amino]benzoate
CID 109169893
ethyl 2-[[6-(4-ethylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162871
ethyl 2-[[6-(4-fluoroanilino)pyrimidine-4-carbonyl]amino]benzoate
CID 109357982

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate (CID 109177554) is ethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccnc(Nc2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate?
The InChIKey is BUOKBBKXQWQKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-2-28-21(27)17-5-3-4-6-18(17)25-20(26)14-11-12-23-19(13-14)24-16-9-7-15(22)8-10-16/h3-13H,2H2,1H3,(H,23,24)(H,25,26).
What are the key properties of ethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate?
ethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate has a molecular weight of 395.85 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chloroanilino)pyridine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109177554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).