[1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate

C16H15ClN2O3 — CID 23887941

IUPAC[1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccnc(Cl)c2)cc1
InChIInChI=1S/C16H15ClN2O3/c1-10-3-5-13(6-4-10)19-15(20)11(2)22-16(21)12-7-8-18-14(17)9-12/h3-9,11H,1-2H3,(H,19,20)
InChIKeyIVBGBKGSGBPHRU-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.23
Rot. Bonds4

About [1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate

[1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate (PubChem CID 23887941) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is [1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
PubChem CID23887941
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name[1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2ccnc(Cl)c2)cc1
InChIInChI=1S/C16H15ClN2O3/c1-10-3-5-13(6-4-10)19-15(20)11(2)22-16(21)12-7-8-18-14(17)9-12/h3-9,11H,1-2H3,(H,19,20)
InChIKeyIVBGBKGSGBPHRU-UHFFFAOYSA-N
XLogP3.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate
CID 23999712
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
CID 8904838
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887938
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-methylbenzoate
CID 7972023
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 7365903
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477255
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 7852024
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 46666462
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133499
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567606
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] pyridine-4-carboxylate
CID 23971941

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate (CID 23887941) is [1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate is Cc1ccc(NC(=O)C(C)OC(=O)c2ccnc(Cl)c2)cc1.
What is the InChIKey of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
The InChIKey is IVBGBKGSGBPHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10-3-5-13(6-4-10)19-15(20)11(2)22-16(21)12-7-8-18-14(17)9-12/h3-9,11H,1-2H3,(H,19,20).
What are the key properties of [1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate?
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 23887941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).