ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate

C17H17ClN2O4 — CID 78862479

IUPACethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NCc2cc(Cl)c3c(c2)OCCO3)nc1
InChIInChI=1S/C17H17ClN2O4/c1-2-22-17(21)12-3-4-15(20-10-12)19-9-11-7-13(18)16-14(8-11)23-5-6-24-16/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,19,20)
InChIKeyWKQRTGYMOQMAII-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.30
Rot. Bonds5

About ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate

ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate (PubChem CID 78862479) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate
PubChem CID78862479
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Nameethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NCc2cc(Cl)c3c(c2)OCCO3)nc1
InChIInChI=1S/C17H17ClN2O4/c1-2-22-17(21)12-3-4-15(20-10-12)19-9-11-7-13(18)16-14(8-11)23-5-6-24-16/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,19,20)
InChIKeyWKQRTGYMOQMAII-UHFFFAOYSA-N
XLogP3.30
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxylate
CID 31535174
ethyl 6-[[2-(dimethylamino)-4-pyridinyl]methylamino]pyridine-3-carboxylate
CID 37297447
ethyl 6-(1,3-thiazol-5-ylmethylamino)pyridine-3-carboxylate
CID 104577452
ethyl 6-(2,2-dimethylpropylamino)pyridine-3-carboxylate
CID 61166664
4-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-methylpyrimidine-2,4-diamine
CID 136576845
ethyl 6-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-3-carboxylate
CID 106400737
ethyl 6-(1,2-oxazol-3-ylmethylamino)pyridine-3-carboxylate
CID 79492611
[3-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)oxy-2-oxopropyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707236
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
ethyl 6-[(5-amino-1H-pyrazol-4-yl)methylamino]pyridine-3-carboxylate
CID 79530640
ethyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-3-carboxylate
CID 32800817

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate (CID 78862479) is ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate is CCOC(=O)c1ccc(NCc2cc(Cl)c3c(c2)OCCO3)nc1.
What is the InChIKey of ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate?
The InChIKey is WKQRTGYMOQMAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-2-22-17(21)12-3-4-15(20-10-12)19-9-11-7-13(18)16-14(8-11)23-5-6-24-16/h3-4,7-8,10H,2,5-6,9H2,1H3,(H,19,20).
What are the key properties of ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate?
ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate has a molecular weight of 348.79 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pyridine-3-carboxylate is sourced from PubChem (CID 78862479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).