ethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate

C21H20N4O3 — CID 109235609

IUPACethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cncc(C(=O)NCc3ccncc3)c2)cc1
InChIInChI=1S/C21H20N4O3/c1-2-28-21(27)16-3-5-18(6-4-16)25-19-11-17(13-23-14-19)20(26)24-12-15-7-9-22-10-8-15/h3-11,13-14,25H,2,12H2,1H3,(H,24,26)
InChIKeyQCNINORVBVZMIW-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.33
Rot. Bonds7

About ethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate

ethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate (PubChem CID 109235609) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is ethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
PubChem CID109235609
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Nameethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2cncc(C(=O)NCc3ccncc3)c2)cc1
InChIInChI=1S/C21H20N4O3/c1-2-28-21(27)16-3-5-18(6-4-16)25-19-11-17(13-23-14-19)20(26)24-12-15-7-9-22-10-8-15/h3-11,13-14,25H,2,12H2,1H3,(H,24,26)
InChIKeyQCNINORVBVZMIW-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 5-(pyridin-4-ylamino)pyridine-3-carboxylate
CID 82535099
ethyl 4-[[5-(2-methoxyethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109227795
5-anilino-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 109235531
5-(3-methylanilino)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 109235533
N-(pyridin-4-ylmethyl)-5-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 109235489
N-benzyl-5-(4-methylanilino)pyridine-3-carboxamide
CID 109231691
5-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 109235617
N-[(4-methylphenyl)methyl]-5-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 109232496
ethyl 4-[[5-[(2-fluorophenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109244137
N-[(4-chlorophenyl)methyl]-5-(4-ethoxyanilino)pyridine-3-carboxamide
CID 109234037
ethyl 4-[[5-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109255349
ethyl 4-[[5-[(4-methylphenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109156091

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate (CID 109235609) is ethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate is CCOC(=O)c1ccc(Nc2cncc(C(=O)NCc3ccncc3)c2)cc1.
What is the InChIKey of ethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate?
The InChIKey is QCNINORVBVZMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-28-21(27)16-3-5-18(6-4-16)25-19-11-17(13-23-14-19)20(26)24-12-15-7-9-22-10-8-15/h3-11,13-14,25H,2,12H2,1H3,(H,24,26).
What are the key properties of ethyl 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate?
ethyl 4-[[5-(pyridin-4-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 4-[[5-(pyridin-4-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109235609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).