[2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C22H17Cl3N2O3 — CID 2468509

IUPAC[2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C22H17Cl3N2O3/c23-17-11-26-21(20(25)19(17)24)22(29)30-14-18(28)27(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-11H,12-14H2
InChIKeyXLJWFLAGIVXOGJ-UHFFFAOYSA-N
MW463.75 g/mol
LogP5.43
Rot. Bonds7

About [2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2468509) has the molecular formula C22H17Cl3N2O3 and a molecular weight of 463.75 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2468509
Molecular FormulaC22H17Cl3N2O3
Molecular Weight463.75 g/mol
Exact Mass462.03
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C22H17Cl3N2O3/c23-17-11-26-21(20(25)19(17)24)22(29)30-14-18(28)27(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-11H,12-14H2
InChIKeyXLJWFLAGIVXOGJ-UHFFFAOYSA-N
XLogP5.43
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.75
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2468509) is [2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is XLJWFLAGIVXOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N2O3/c23-17-11-26-21(20(25)19(17)24)22(29)30-14-18(28)27(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-11H,12-14H2.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 463.75 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2468509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).