5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C14H17BrN2O3 — CID 119424577

IUPAC5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NC1CCCNC1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H17BrN2O3/c15-11-6-9(7-12-13(11)20-5-4-19-12)14(18)17-10-2-1-3-16-8-10/h6-7,10,16H,1-5,8H2,(H,17,18)
InChIKeyDWRLTYBXAOQHNM-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.70
Rot. Bonds2

About 5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 119424577) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID119424577
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESO=C(NC1CCCNC1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H17BrN2O3/c15-11-6-9(7-12-13(11)20-5-4-19-12)14(18)17-10-2-1-3-16-8-10/h6-7,10,16H,1-5,8H2,(H,17,18)
InChIKeyDWRLTYBXAOQHNM-UHFFFAOYSA-N
XLogP1.70
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 119424577) is 5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is O=C(NC1CCCNC1)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is DWRLTYBXAOQHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-11-6-9(7-12-13(11)20-5-4-19-12)14(18)17-10-2-1-3-16-8-10/h6-7,10,16H,1-5,8H2,(H,17,18).
What are the key properties of 5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 341.21 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 119424577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).