ethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate

C22H21N3O4 — CID 109178018

IUPACethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccnc(Nc3cccc(OC)c3)c2)cc1
InChIInChI=1S/C22H21N3O4/c1-3-29-22(27)15-7-9-17(10-8-15)25-21(26)16-11-12-23-20(13-16)24-18-5-4-6-19(14-18)28-2/h4-14H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyJBLLNLUYJVDPCI-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.26
Rot. Bonds7

About ethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate

ethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate (PubChem CID 109178018) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is ethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate
PubChem CID109178018
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Nameethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccnc(Nc3cccc(OC)c3)c2)cc1
InChIInChI=1S/C22H21N3O4/c1-3-29-22(27)15-7-9-17(10-8-15)25-21(26)16-11-12-23-20(13-16)24-18-5-4-6-19(14-18)28-2/h4-14H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyJBLLNLUYJVDPCI-UHFFFAOYSA-N
XLogP4.26
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[4-[(4-methoxyphenyl)carbamoyl]-2-pyridinyl]amino]benzoate
CID 46283329
ethyl 4-[(2-anilinopyridine-4-carbonyl)amino]benzoate
CID 109176152
2-(4-ethoxyanilino)-N-(3-methoxyphenyl)pyridine-4-carboxamide
CID 109177953
ethyl 4-[[2-(2-methoxyanilino)pyridine-4-carbonyl]amino]benzoate
CID 109177937
ethyl 4-[[2-(4-ethylanilino)pyridine-4-carbonyl]amino]benzoate
CID 109176919
2-(3-ethylanilino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 46283332
2-(3-bromoanilino)-N-(3-methoxyphenyl)pyridine-4-carboxamide
CID 109177974
N-(3-bromophenyl)-2-(3-methoxyanilino)pyridine-4-carboxamide
CID 109178014
2-(3-chloroanilino)-N-(3-methoxyphenyl)pyridine-4-carboxamide
CID 109177464
N-(2-ethyl-6-methylphenyl)-2-(3-methoxyanilino)pyridine-4-carboxamide
CID 109176999
methyl 2-(3-methoxyanilino)pyridine-4-carboxylate
CID 68663874
2-(3-acetamidoanilino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 109178041

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate (CID 109178018) is ethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccnc(Nc3cccc(OC)c3)c2)cc1.
What is the InChIKey of ethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate?
The InChIKey is JBLLNLUYJVDPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-3-29-22(27)15-7-9-17(10-8-15)25-21(26)16-11-12-23-20(13-16)24-18-5-4-6-19(14-18)28-2/h4-14H,3H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of ethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate?
ethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate has a molecular weight of 391.43 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-methoxyanilino)pyridine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 109178018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).