[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C17H17IN2O4 — CID 2344631

IUPAC[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C17H17IN2O4/c1-3-23-16-13(5-4-8-19-16)17(22)24-10-15(21)20-14-7-6-12(18)9-11(14)2/h4-9H,3,10H2,1-2H3,(H,20,21)
InChIKeyZAZNQZJFVXGUDK-UHFFFAOYSA-N
MW440.24 g/mol
LogP3.19
Rot. Bonds6

About [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2344631) has the molecular formula C17H17IN2O4 and a molecular weight of 440.24 g/mol. Its IUPAC name is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2344631
Molecular FormulaC17H17IN2O4
Molecular Weight440.24 g/mol
Exact Mass440.02
IUPAC Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)Nc1ccc(I)cc1C
InChIInChI=1S/C17H17IN2O4/c1-3-23-16-13(5-4-8-19-16)17(22)24-10-15(21)20-14-7-6-12(18)9-11(14)2/h4-9H,3,10H2,1-2H3,(H,20,21)
InChIKeyZAZNQZJFVXGUDK-UHFFFAOYSA-N
XLogP3.19
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2497885
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2497678
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2359410
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2497957
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-ethoxypyridine-3-carboxylate
CID 2497980
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2545117
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-ethoxypyridine-3-carboxylate
CID 18198826
1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate
CID 4986163
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-ethoxypyridine-3-carboxylate
CID 2497740
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3498018
(2-benzamido-2-oxoethyl) 2-ethoxypyridine-3-carboxylate
CID 7998156
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 55315049

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 2344631) is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(I)cc1C.
What is the InChIKey of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is ZAZNQZJFVXGUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O4/c1-3-23-16-13(5-4-8-19-16)17(22)24-10-15(21)20-14-7-6-12(18)9-11(14)2/h4-9H,3,10H2,1-2H3,(H,20,21).
What are the key properties of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 440.24 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2344631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).