[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C16H12Cl2N2O5 — CID 4216432

IUPAC[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1Cl
InChIInChI=1S/C16H12Cl2N2O5/c1-8-10(17)5-19-15(14(8)18)20-13(21)6-23-16(22)9-2-3-11-12(4-9)25-7-24-11/h2-5H,6-7H2,1H3,(H,19,20,21)
InChIKeyPLLDYRBAQOADII-UHFFFAOYSA-N
MW383.19 g/mol
LogP3.22
Rot. Bonds4

About [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 4216432) has the molecular formula C16H12Cl2N2O5 and a molecular weight of 383.19 g/mol. Its IUPAC name is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID4216432
Molecular FormulaC16H12Cl2N2O5
Molecular Weight383.19 g/mol
Exact Mass382.01
IUPAC Name[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1c(Cl)cnc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1Cl
InChIInChI=1S/C16H12Cl2N2O5/c1-8-10(17)5-19-15(14(8)18)20-13(21)6-23-16(22)9-2-3-11-12(4-9)25-7-24-11/h2-5H,6-7H2,1H3,(H,19,20,21)
InChIKeyPLLDYRBAQOADII-UHFFFAOYSA-N
XLogP3.22
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 4216432) is [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is Cc1c(Cl)cnc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)c1Cl.
What is the InChIKey of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is PLLDYRBAQOADII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O5/c1-8-10(17)5-19-15(14(8)18)20-13(21)6-23-16(22)9-2-3-11-12(4-9)25-7-24-11/h2-5H,6-7H2,1H3,(H,19,20,21).
What are the key properties of [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 383.19 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 4216432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).