7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide

C13H15BrN2O3 — CID 119389791

IUPAC7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCNCC1)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H15BrN2O3/c14-10-5-8(6-11-12(10)19-7-18-11)13(17)16-9-1-3-15-4-2-9/h5-6,9,15H,1-4,7H2,(H,16,17)
InChIKeyHDOYQIJXDBFMQM-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.66
Rot. Bonds2

About 7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide

7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide (PubChem CID 119389791) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
PubChem CID119389791
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCNCC1)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H15BrN2O3/c14-10-5-8(6-11-12(10)19-7-18-11)13(17)16-9-1-3-15-4-2-9/h5-6,9,15H,1-4,7H2,(H,16,17)
InChIKeyHDOYQIJXDBFMQM-UHFFFAOYSA-N
XLogP1.66
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide (CID 119389791) is 7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide is O=C(NC1CCNCC1)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide?
The InChIKey is HDOYQIJXDBFMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-10-5-8(6-11-12(10)19-7-18-11)13(17)16-9-1-3-15-4-2-9/h5-6,9,15H,1-4,7H2,(H,16,17).
What are the key properties of 7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide?
7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide has a molecular weight of 327.18 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 119389791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).