[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C16H15Cl2N3O3 — CID 2092523

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H15Cl2N3O3/c1-21(2)12-5-3-11(4-6-12)20-14(22)9-24-16(23)10-7-13(17)15(18)19-8-10/h3-8H,9H2,1-2H3,(H,20,22)
InChIKeyUDGJXRNSNIYYIN-UHFFFAOYSA-N
MW368.22 g/mol
LogP3.25
Rot. Bonds5

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 2092523) has the molecular formula C16H15Cl2N3O3 and a molecular weight of 368.22 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID2092523
Molecular FormulaC16H15Cl2N3O3
Molecular Weight368.22 g/mol
Exact Mass367.05
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C16H15Cl2N3O3/c1-21(2)12-5-3-11(4-6-12)20-14(22)9-24-16(23)10-7-13(17)15(18)19-8-10/h3-8H,9H2,1-2H3,(H,20,22)
InChIKeyUDGJXRNSNIYYIN-UHFFFAOYSA-N
XLogP3.25
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2434348
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021525
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23742067
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4257818
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2673687
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021790
[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2373927
[2-[4-(dimethylamino)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 5035630

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 2092523) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is CN(C)c1ccc(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is UDGJXRNSNIYYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O3/c1-21(2)12-5-3-11(4-6-12)20-14(22)9-24-16(23)10-7-13(17)15(18)19-8-10/h3-8H,9H2,1-2H3,(H,20,22).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 368.22 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2092523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).