[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C17H16ClN3O4 — CID 2673687

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C17H16ClN3O4/c1-21(2)16(23)11-3-6-13(7-4-11)20-15(22)10-25-17(24)12-5-8-14(18)19-9-12/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyVVYJTTDBFRSDKU-UHFFFAOYSA-N
MW361.79 g/mol
LogP2.23
Rot. Bonds5

About [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2673687) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2673687
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C17H16ClN3O4/c1-21(2)16(23)11-3-6-13(7-4-11)20-15(22)10-25-17(24)12-5-8-14(18)19-9-12/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyVVYJTTDBFRSDKU-UHFFFAOYSA-N
XLogP2.23
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017801
[2-(ethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589643
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 7469302
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561915
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752504
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194340
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-chloropyridine-3-carboxylate
CID 2445173
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538268
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509050
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2092523
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 7782647

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2673687) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)nc2)cc1.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is VVYJTTDBFRSDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-21(2)16(23)11-3-6-13(7-4-11)20-15(22)10-25-17(24)12-5-8-14(18)19-9-12/h3-9H,10H2,1-2H3,(H,20,22).
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 361.79 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2673687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).