[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C18H17ClN2O5 — CID 16595475

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17ClN2O5/c19-17-13(2-1-6-21-17)18(23)26-11-16(22)20-7-5-12-3-4-14-15(10-12)25-9-8-24-14/h1-4,6,10H,5,7-9,11H2,(H,20,22)
InChIKeyKFRXYYLEIFDDMD-UHFFFAOYSA-N
MW376.80 g/mol
LogP2.02
Rot. Bonds6

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 16595475) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID16595475
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17ClN2O5/c19-17-13(2-1-6-21-17)18(23)26-11-16(22)20-7-5-12-3-4-14-15(10-12)25-9-8-24-14/h1-4,6,10H,5,7-9,11H2,(H,20,22)
InChIKeyKFRXYYLEIFDDMD-UHFFFAOYSA-N
XLogP2.02
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013807
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 16595785
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 16595939
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 16595160
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-phenoxybenzoate
CID 16595936
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013844
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-benzamidobenzoate
CID 16601012
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 16596155
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 16595360
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-chloropyridine-3-carboxylate
CID 8864600
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013918
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617886

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 16595475) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is KFRXYYLEIFDDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c19-17-13(2-1-6-21-17)18(23)26-11-16(22)20-7-5-12-3-4-14-15(10-12)25-9-8-24-14/h1-4,6,10H,5,7-9,11H2,(H,20,22).
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 376.80 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 16595475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).