ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate

C21H18ClN3O3 — CID 109163491

IUPACethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccc(Cl)cc3)nc2)cc1
InChIInChI=1S/C21H18ClN3O3/c1-2-28-21(27)14-3-8-18(9-4-14)25-20(26)15-5-12-19(23-13-15)24-17-10-6-16(22)7-11-17/h3-13H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyYTYLQNDAMPRSQV-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.91
Rot. Bonds6

About ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate

ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109163491) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109163491
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Nameethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccc(Cl)cc3)nc2)cc1
InChIInChI=1S/C21H18ClN3O3/c1-2-28-21(27)14-3-8-18(9-4-14)25-20(26)15-5-12-19(23-13-15)24-17-10-6-16(22)7-11-17/h3-13H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyYTYLQNDAMPRSQV-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 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853
ethyl 2-[[5-[(4-chlorophenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109163526
methyl 4-[[5-[(4-ethoxyphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 109164188
ethyl 4-[[6-(cyclopentylamino)pyridine-3-carbonyl]amino]benzoate
CID 109152217
ethyl 6-(4-aminoanilino)pyridine-3-carboxylate
CID 63214956
ethyl 4-[[5-[(2-fluorobenzoyl)amino]-2-pyridinyl]amino]benzoate
CID 113021804
ethyl 4-[[5-[(4-ethylphenyl)carbamoyl]pyrazin-2-yl]amino]benzoate
CID 109291635
ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
CID 109155551
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317016
ethyl 4-[[5-[(4-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109156091
ethyl 4-[[6-[2-(dimethylamino)ethylamino]pyridine-3-carbonyl]amino]benzoate
CID 109153832
6-(4-acetamidoanilino)-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 109164185

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate (CID 109163491) is ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccc(Cl)cc3)nc2)cc1.
What is the InChIKey of ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is YTYLQNDAMPRSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-2-28-21(27)14-3-8-18(9-4-14)25-20(26)15-5-12-19(23-13-15)24-17-10-6-16(22)7-11-17/h3-13H,2H2,1H3,(H,23,24)(H,25,26).
What are the key properties of ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate?
ethyl 4-[[6-(4-chloroanilino)pyridine-3-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 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109163491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).