ethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate

C21H20N4O3 — CID 109191014

IUPACethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccc(C(=O)NCc2ccccn2)nc1
InChIInChI=1S/C21H20N4O3/c1-2-28-21(27)17-8-3-4-9-18(17)25-16-10-11-19(23-14-16)20(26)24-13-15-7-5-6-12-22-15/h3-12,14,25H,2,13H2,1H3,(H,24,26)
InChIKeyMYBPHRQYWRCFAU-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.33
Rot. Bonds7

About ethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate

ethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate (PubChem CID 109191014) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
PubChem CID109191014
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Nameethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1ccc(C(=O)NCc2ccccn2)nc1
InChIInChI=1S/C21H20N4O3/c1-2-28-21(27)17-8-3-4-9-18(17)25-16-10-11-19(23-14-16)20(26)24-13-15-7-5-6-12-22-15/h3-12,14,25H,2,13H2,1H3,(H,24,26)
InChIKeyMYBPHRQYWRCFAU-UHFFFAOYSA-N
XLogP3.33
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109188236
ethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109195810
ethyl 2-[[6-[(2-methoxyphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199714
5-(2,4-dimethylanilino)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
CID 109190929
5-(4-acetamidoanilino)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
CID 109190978
ethyl 2-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate
CID 108501782
N-(pyridin-2-ylmethyl)-5-(2,4,6-trimethylanilino)pyridine-2-carboxamide
CID 109190941
5-[4-(diethylamino)anilino]-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
CID 109190984
ethyl 2-[[5-(2,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109198079
5-(3,4-dichloroanilino)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
CID 109191005
methyl 2-[[6-[(2-fluorophenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109189433
N-(pyridin-2-ylmethyl)-5-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide
CID 109191002

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate (CID 109191014) is ethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate is CCOC(=O)c1ccccc1Nc1ccc(C(=O)NCc2ccccn2)nc1.
What is the InChIKey of ethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate?
The InChIKey is MYBPHRQYWRCFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-28-21(27)17-8-3-4-9-18(17)25-16-10-11-19(23-14-16)20(26)24-13-15-7-5-6-12-22-15/h3-12,14,25H,2,13H2,1H3,(H,24,26).
What are the key properties of ethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate?
ethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate has a molecular weight of 376.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109191014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).