[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate

C18H19ClN2O3 — CID 23999712

IUPAC[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H19ClN2O3/c1-11(2)13-4-6-15(7-5-13)21-17(22)12(3)24-18(23)14-8-9-20-16(19)10-14/h4-12H,1-3H3,(H,21,22)
InChIKeySESSXSYRCHMYEF-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.04
Rot. Bonds5

About [1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate

[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate (PubChem CID 23999712) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate
PubChem CID23999712
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H19ClN2O3/c1-11(2)13-4-6-15(7-5-13)21-17(22)12(3)24-18(23)14-8-9-20-16(19)10-14/h4-12H,1-3H3,(H,21,22)
InChIKeySESSXSYRCHMYEF-UHFFFAOYSA-N
XLogP4.04
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.04
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-(4-methylanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887941
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] pyridine-4-carboxylate
CID 23971941
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887938
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7969054
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-methylbenzoate
CID 7972023
[1-oxo-1-(4-phenoxyanilino)butan-2-yl] 2-chloropyridine-4-carboxylate
CID 23916266
[1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 46666462
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671626
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2651649
[1-oxo-1-(pyridin-3-ylamino)butan-2-yl] 2-chloropyridine-4-carboxylate
CID 23860556
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017632
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
CID 8904838

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate (CID 23999712) is [1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate is CC(OC(=O)c1ccnc(Cl)c1)C(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of [1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate?
The InChIKey is SESSXSYRCHMYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-11(2)13-4-6-15(7-5-13)21-17(22)12(3)24-18(23)14-8-9-20-16(19)10-14/h4-12H,1-3H3,(H,21,22).
What are the key properties of [1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate?
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate has a molecular weight of 346.81 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 23999712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).