[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C20H21ClN2O5 — CID 8511019

IUPAC[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCCCOC(=O)c1ccc(NC(=O)COC(=O)c2c(C)cc(C)nc2Cl)cc1
InChIInChI=1S/C20H21ClN2O5/c1-4-9-27-19(25)14-5-7-15(8-6-14)23-16(24)11-28-20(26)17-12(2)10-13(3)22-18(17)21/h5-8,10H,4,9,11H2,1-3H3,(H,23,24)
InChIKeyYGKOBGPTKPBQHH-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.71
Rot. Bonds7

About [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8511019) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8511019
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCCCOC(=O)c1ccc(NC(=O)COC(=O)c2c(C)cc(C)nc2Cl)cc1
InChIInChI=1S/C20H21ClN2O5/c1-4-9-27-19(25)14-5-7-15(8-6-14)23-16(24)11-28-20(26)17-12(2)10-13(3)22-18(17)21/h5-8,10H,4,9,11H2,1-3H3,(H,23,24)
InChIKeyYGKOBGPTKPBQHH-UHFFFAOYSA-N
XLogP3.71
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510814
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510510
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510607
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510569
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510885
propyl 4-[[2-(methylamino)acetyl]amino]benzoate
CID 54821114
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510554
[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511460
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510840
propyl 4-[[2-(3-chloro-4-methylanilino)acetyl]amino]benzoate
CID 54816569
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 5-chlorothiophene-2-carboxylate
CID 7146518
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510805

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8511019) is [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is CCCOC(=O)c1ccc(NC(=O)COC(=O)c2c(C)cc(C)nc2Cl)cc1.
What is the InChIKey of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is YGKOBGPTKPBQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-4-9-27-19(25)14-5-7-15(8-6-14)23-16(24)11-28-20(26)17-12(2)10-13(3)22-18(17)21/h5-8,10H,4,9,11H2,1-3H3,(H,23,24).
What are the key properties of [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 404.85 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8511019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).