[2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

C15H12Cl3N3O3 — CID 4855153

IUPAC[2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NCc2ccccc2)c1Cl
InChIInChI=1S/C15H12Cl3N3O3/c16-10-12(19)11(17)14(18)21-13(10)15(23)24-7-9(22)20-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,19,21)(H,20,22)
InChIKeyIDUNBDBZDSZJQD-UHFFFAOYSA-N
MW388.64 g/mol
LogP3.10
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

[2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 4855153) has the molecular formula C15H12Cl3N3O3 and a molecular weight of 388.64 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID4855153
Molecular FormulaC15H12Cl3N3O3
Molecular Weight388.64 g/mol
Exact Mass386.99
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NCc2ccccc2)c1Cl
InChIInChI=1S/C15H12Cl3N3O3/c16-10-12(19)11(17)14(18)21-13(10)15(23)24-7-9(22)20-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,19,21)(H,20,22)
InChIKeyIDUNBDBZDSZJQD-UHFFFAOYSA-N
XLogP3.10
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.64
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2429771
{[(4-Chlorophenyl)methyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2485125
{[(3-Methoxyphenyl)methyl]carbamoyl}methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 16302071
({[(2-Chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 24856171
2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 2161874
[2-[2-(4-Chlorophenyl)ethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2624513
[(1-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4658528
[2-(N-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2705773
[(2-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 2705791
[(2,5-Dimethylphenyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4829038
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633679
(Benzylcarbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 2126077

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 4855153) is [2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NCc2ccccc2)c1Cl.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is IDUNBDBZDSZJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3N3O3/c16-10-12(19)11(17)14(18)21-13(10)15(23)24-7-9(22)20-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,19,21)(H,20,22).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
[2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 388.64 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 4855153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).