7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

C14H17BrN2O3 — CID 119463931

IUPAC7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC1CCCNC1)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H17BrN2O3/c15-11-4-10(5-12-13(11)20-8-19-12)14(18)17-7-9-2-1-3-16-6-9/h4-5,9,16H,1-3,6-8H2,(H,17,18)
InChIKeyLYIYDBPJEYUXLA-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.91
Rot. Bonds3

About 7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide

7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 119463931) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
PubChem CID119463931
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC1CCCNC1)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H17BrN2O3/c15-11-4-10(5-12-13(11)20-8-19-12)14(18)17-7-9-2-1-3-16-6-9/h4-5,9,16H,1-3,6-8H2,(H,17,18)
InChIKeyLYIYDBPJEYUXLA-UHFFFAOYSA-N
XLogP1.91
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119460175
7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119537484
3-[(7-bromo-1,3-benzodioxol-5-yl)methyl]piperidine
CID 84815889
7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
CID 119389791
5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119424577
N-(piperidin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 119461836
3-bromo-5-methoxy-N-(piperidin-3-ylmethyl)-4-propoxybenzamide
CID 119461766
N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119461032
4-fluoro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119462898
4-(dimethylamino)-N-(piperidin-3-ylmethyl)benzamide
CID 43329219
N-(piperidin-3-ylmethyl)-1H-indole-5-carboxamide
CID 55230606
3-[(6-bromo-7-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117497278

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide (CID 119463931) is 7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is O=C(NCC1CCCNC1)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is LYIYDBPJEYUXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-11-4-10(5-12-13(11)20-8-19-12)14(18)17-7-9-2-1-3-16-6-9/h4-5,9,16H,1-3,6-8H2,(H,17,18).
What are the key properties of 7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide?
7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 341.21 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 119463931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).