7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide

C14H17BrN2O3 — CID 120602219

IUPAC7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC1CC(NC(=O)c2cc(Br)c3c(c2)OCO3)CCN1
InChIInChI=1S/C14H17BrN2O3/c1-8-4-10(2-3-16-8)17-14(18)9-5-11(15)13-12(6-9)19-7-20-13/h5-6,8,10,16H,2-4,7H2,1H3,(H,17,18)
InChIKeyXRWZSTIFMZXFOF-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.05
Rot. Bonds2

About 7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide

7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 120602219) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID120602219
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
SMILESCC1CC(NC(=O)c2cc(Br)c3c(c2)OCO3)CCN1
InChIInChI=1S/C14H17BrN2O3/c1-8-4-10(2-3-16-8)17-14(18)9-5-11(15)13-12(6-9)19-7-20-13/h5-6,8,10,16H,2-4,7H2,1H3,(H,17,18)
InChIKeyXRWZSTIFMZXFOF-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
CID 119389791
5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119386112
4-bromo-3-methyl-N-(2-methylpiperidin-4-yl)benzamide
CID 106995538
3-bromo-N-(2-methylpiperidin-4-yl)benzamide
CID 106995558
5-bromo-N-piperidin-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119424577
2-bromo-N-(2-methylpiperidin-4-yl)furan-3-carboxamide
CID 106995322
4-acetyl-N-(2-methylpiperidin-4-yl)benzamide
CID 120601544
7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119537484
3-bromo-2-methyl-N-(2-methylpiperidin-4-yl)benzamide
CID 106995279
2-bromo-4-methyl-N-(2-methylpiperidin-4-yl)benzamide
CID 106995466
3-fluoro-N-(2-methylpiperidin-4-yl)-5-(trifluoromethyl)benzamide
CID 120598564
3-N,3-N-dimethyl-1-N-(2-methylpiperidin-4-yl)benzene-1,3-dicarboxamide;hydrochloride
CID 120599313

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide (CID 120602219) is 7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide is CC1CC(NC(=O)c2cc(Br)c3c(c2)OCO3)CCN1.
What is the InChIKey of 7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is XRWZSTIFMZXFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-8-4-10(2-3-16-8)17-14(18)9-5-11(15)13-12(6-9)19-7-20-13/h5-6,8,10,16H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide?
7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 341.21 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 120602219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).