[6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate

C18H20N2O6 — CID 23206008

IUPAC[6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(NCc2ccccc2)nc1OC(=O)OCC
InChIInChI=1S/C18H20N2O6/c1-3-23-17(21)25-14-10-11-15(19-12-13-8-6-5-7-9-13)20-16(14)26-18(22)24-4-2/h5-11H,3-4,12H2,1-2H3,(H,19,20)
InChIKeyJTDQGIGIVXWPKZ-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.76
Rot. Bonds7

About [6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate

[6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate (PubChem CID 23206008) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is [6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate.

Molecular Properties

Compound Name[6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate
PubChem CID23206008
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name[6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(NCc2ccccc2)nc1OC(=O)OCC
InChIInChI=1S/C18H20N2O6/c1-3-23-17(21)25-14-10-11-15(19-12-13-8-6-5-7-9-13)20-16(14)26-18(22)24-4-2/h5-11H,3-4,12H2,1-2H3,(H,19,20)
InChIKeyJTDQGIGIVXWPKZ-UHFFFAOYSA-N
XLogP3.76
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate?
The IUPAC name of [6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate (CID 23206008) is [6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate.
What is the SMILES notation for [6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate?
The canonical SMILES for [6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate is CCOC(=O)Oc1ccc(NCc2ccccc2)nc1OC(=O)OCC.
What is the InChIKey of [6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate?
The InChIKey is JTDQGIGIVXWPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-3-23-17(21)25-14-10-11-15(19-12-13-8-6-5-7-9-13)20-16(14)26-18(22)24-4-2/h5-11H,3-4,12H2,1-2H3,(H,19,20).
What are the key properties of [6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate?
[6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate has a molecular weight of 360.37 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzylamino)-2-ethoxycarbonyloxy-3-pyridinyl] ethyl carbonate is sourced from PubChem (CID 23206008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).