ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate

C22H18N4O3 — CID 109200785

IUPACethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccccc3C#N)cn2)cc1
InChIInChI=1S/C22H18N4O3/c1-2-29-22(28)15-7-9-17(10-8-15)26-21(27)20-12-11-18(14-24-20)25-19-6-4-3-5-16(19)13-23/h3-12,14,25H,2H2,1H3,(H,26,27)
InChIKeyKVZZSPALZVMWGV-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.13
Rot. Bonds6

About ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate

ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109200785) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate
PubChem CID109200785
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Nameethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccccc3C#N)cn2)cc1
InChIInChI=1S/C22H18N4O3/c1-2-29-22(28)15-7-9-17(10-8-15)26-21(27)20-12-11-18(14-24-20)25-19-6-4-3-5-16(19)13-23/h3-12,14,25H,2H2,1H3,(H,26,27)
InChIKeyKVZZSPALZVMWGV-UHFFFAOYSA-N
XLogP4.13
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[2-(2-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270511
5-(2-cyanoanilino)-N-propylpyridine-2-carboxamide
CID 109179228
methyl 3-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200498
N-(3-acetamidophenyl)-5-(2-cyanoanilino)pyridine-2-carboxamide
CID 109200420
methyl 4-[[5-(2-ethoxyanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200002
ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109194079
N-tert-butyl-5-(2-cyanoanilino)pyridine-2-carboxamide
CID 109195159
5-(2-cyanoanilino)-N-(4-ethoxyphenyl)pyrazine-2-carboxamide
CID 109293739
6-(2-cyanoanilino)-N-(4-ethoxyphenyl)pyridazine-3-carboxamide
CID 109129535
5-(2-cyanoanilino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide
CID 109188237
ethyl 4-[[5-(3,4-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109200789
5-(2-cyanoanilino)-N-(3-methylbutyl)pyridine-2-carboxamide
CID 109195596

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate (CID 109200785) is ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(Nc3ccccc3C#N)cn2)cc1.
What is the InChIKey of ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is KVZZSPALZVMWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-2-29-22(28)15-7-9-17(10-8-15)26-21(27)20-12-11-18(14-24-20)25-19-6-4-3-5-16(19)13-23/h3-12,14,25H,2H2,1H3,(H,26,27).
What are the key properties of ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate?
ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 386.41 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 ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109200785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).