[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C21H23ClN2O5 — CID 8510814

IUPAC[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2c(C)cc(C)nc2Cl)cc1
InChIInChI=1S/C21H23ClN2O5/c1-4-5-10-28-20(26)15-6-8-16(9-7-15)24-17(25)12-29-21(27)18-13(2)11-14(3)23-19(18)22/h6-9,11H,4-5,10,12H2,1-3H3,(H,24,25)
InChIKeyQEALGPGCRWCXHP-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.10
Rot. Bonds8

About [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8510814) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8510814
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCCCCOC(=O)c1ccc(NC(=O)COC(=O)c2c(C)cc(C)nc2Cl)cc1
InChIInChI=1S/C21H23ClN2O5/c1-4-5-10-28-20(26)15-6-8-16(9-7-15)24-17(25)12-29-21(27)18-13(2)11-14(3)23-19(18)22/h6-9,11H,4-5,10,12H2,1-3H3,(H,24,25)
InChIKeyQEALGPGCRWCXHP-UHFFFAOYSA-N
XLogP4.10
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511019
[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-(4-butoxycarbonylanilino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2498078
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032
[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
butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 19175460
[2-(4-butoxycarbonylanilino)-2-oxoethyl] quinoline-2-carboxylate
CID 7812667
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510554

Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8510814) is [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is CCCCOC(=O)c1ccc(NC(=O)COC(=O)c2c(C)cc(C)nc2Cl)cc1.
What is the InChIKey of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is QEALGPGCRWCXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-4-5-10-28-20(26)15-6-8-16(9-7-15)24-17(25)12-29-21(27)18-13(2)11-14(3)23-19(18)22/h6-9,11H,4-5,10,12H2,1-3H3,(H,24,25).
What are the key properties of [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 418.88 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8510814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).