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

C22H21N3O3 — CID 109155551

IUPACethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(NCc3ccccc3)nc2)cc1
InChIInChI=1S/C22H21N3O3/c1-2-28-22(27)17-8-11-19(12-9-17)25-21(26)18-10-13-20(24-15-18)23-14-16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3,(H,23,24)(H,25,26)
InChIKeyGPEHBDHWDUDXLM-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.12
Rot. Bonds7

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

ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109155551) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
PubChem CID109155551
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Nameethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(NCc3ccccc3)nc2)cc1
InChIInChI=1S/C22H21N3O3/c1-2-28-22(27)17-8-11-19(12-9-17)25-21(26)18-10-13-20(24-15-18)23-14-16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3,(H,23,24)(H,25,26)
InChIKeyGPEHBDHWDUDXLM-UHFFFAOYSA-N
XLogP4.12
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156667
methyl 4-[[6-[(4-methylphenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156010
ethyl 4-[[6-[2-(dimethylamino)ethylamino]pyridine-3-carbonyl]amino]benzoate
CID 109153832
methyl 4-[[2-(benzylamino)pyrimidine-5-carbonyl]amino]benzoate
CID 109255488
ethyl 4-[[6-(cyclopentylamino)pyridine-3-carbonyl]amino]benzoate
CID 109152217
ethyl 4-[[6-(4-chloroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109163491
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
N-(4-bromophenyl)-6-[(4-methylphenyl)methylamino]pyridine-3-carboxamide
CID 109155992
ethyl 4-[[2-[6-(benzylamino)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 53073910
N-(4-acetamidophenyl)-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157895
ethyl 4-[[2-(N-methylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109266034
6-(ethylamino)-N-(4-ethylphenyl)pyridine-3-carboxamide
CID 62166937

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate (CID 109155551) is ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(NCc3ccccc3)nc2)cc1.
What is the InChIKey of ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is GPEHBDHWDUDXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-2-28-22(27)17-8-11-19(12-9-17)25-21(26)18-10-13-20(24-15-18)23-14-16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3,(H,23,24)(H,25,26).
What are the key properties of ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate?
ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 375.43 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(benzylamino)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109155551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).