ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate

C21H19N3O3 — CID 112989376

IUPACethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(NC(=O)c3cccnc3)cc2)cc1
InChIInChI=1S/C21H19N3O3/c1-2-27-21(26)15-5-7-17(8-6-15)23-18-9-11-19(12-10-18)24-20(25)16-4-3-13-22-14-16/h3-14,23H,2H2,1H3,(H,24,25)
InChIKeyTWKICBXZGBAMQW-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.25
Rot. Bonds6

About ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate

ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate (PubChem CID 112989376) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate
PubChem CID112989376
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Nameethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(NC(=O)c3cccnc3)cc2)cc1
InChIInChI=1S/C21H19N3O3/c1-2-27-21(26)15-5-7-17(8-6-15)23-18-9-11-19(12-10-18)24-20(25)16-4-3-13-22-14-16/h3-14,23H,2H2,1H3,(H,24,25)
InChIKeyTWKICBXZGBAMQW-UHFFFAOYSA-N
XLogP4.25
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate
CID 43623837
ethyl 2-(pyridine-3-carbonylamino)pyridine-4-carboxylate
CID 108755424
N-(4-acetamidophenyl)pyridine-3-carboxamide
CID 766053
ethyl 4-[[5-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109268853
N-[4-(3-methoxyanilino)phenyl]pyridine-3-carboxamide
CID 112987448
N-[4-(propan-2-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 26157561
ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163491
ethyl 4-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 29204718
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
ethyl 4-[[5-(diethylamino)pyridine-3-carbonyl]amino]benzoate
CID 109238980
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate?
The IUPAC name of ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate (CID 112989376) is ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate.
What is the SMILES notation for ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate?
The canonical SMILES for ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate is CCOC(=O)c1ccc(Nc2ccc(NC(=O)c3cccnc3)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate?
The InChIKey is TWKICBXZGBAMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-2-27-21(26)15-5-7-17(8-6-15)23-18-9-11-19(12-10-18)24-20(25)16-4-3-13-22-14-16/h3-14,23H,2H2,1H3,(H,24,25).
What are the key properties of ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate?
ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate has a molecular weight of 361.40 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(pyridine-3-carbonylamino)anilino]benzoate is sourced from PubChem (CID 112989376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).