ethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate

C18H20BrN3O3 — CID 133469735

IUPACethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NCCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C18H20BrN3O3/c1-3-25-18(24)14-5-4-9-20-17(14)21-10-8-16(23)22-15-7-6-13(19)11-12(15)2/h4-7,9,11H,3,8,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeySKAOQPUWGBUWJN-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.77
Rot. Bonds7

About ethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate

ethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate (PubChem CID 133469735) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is ethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate
PubChem CID133469735
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Nameethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NCCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C18H20BrN3O3/c1-3-25-18(24)14-5-4-9-20-17(14)21-10-8-16(23)22-15-7-6-13(19)11-12(15)2/h4-7,9,11H,3,8,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeySKAOQPUWGBUWJN-UHFFFAOYSA-N
XLogP3.77
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-(propylamino)pyridine-3-carboxamide
CID 62186791
N-(4-bromo-2-methylphenyl)-3-(4-ethoxyanilino)propanamide
CID 109039955
4-[(3-ethoxycarbonyl-2-pyridinyl)amino]butanoic acid
CID 24708096
ethyl 2-(2-methylsulfinylethylamino)pyridine-3-carboxylate
CID 104695493
ethyl 2-(3-cyclopropylpropylamino)pyridine-3-carboxylate
CID 104695510
ethyl 2-[[2-(methylamino)-2-oxoethyl]amino]pyridine-3-carboxylate
CID 43310600
N-(4-bromo-2-methylphenyl)-2-[(3-cyano-2-pyridinyl)amino]acetamide
CID 31585343
ethyl 2-(4-hydroxypentylamino)pyridine-3-carboxylate
CID 107269211
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
ethyl 2-(3-methylsulfanylbutylamino)pyridine-3-carboxylate
CID 113494066
3-(4-bromo-2-methylanilino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109038531
N-(4-bromo-2-methylphenyl)-2-[(3-nitro-2-pyridinyl)amino]acetamide
CID 9195968

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate (CID 133469735) is ethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate is CCOC(=O)c1cccnc1NCCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of ethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate?
The InChIKey is SKAOQPUWGBUWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-3-25-18(24)14-5-4-9-20-17(14)21-10-8-16(23)22-15-7-6-13(19)11-12(15)2/h4-7,9,11H,3,8,10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of ethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate?
ethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate has a molecular weight of 406.28 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-bromo-2-methylanilino)-3-oxopropyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 133469735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).