7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride

C14H18BrClN2O3 — CID 119537484

IUPAC7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCC1CCNC1)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H17BrN2O3.ClH/c15-11-5-10(6-12-13(11)20-8-19-12)14(18)17-4-2-9-1-3-16-7-9;/h5-6,9,16H,1-4,7-8H2,(H,17,18);1H
InChIKeyZZOBCIAIYJHWIH-UHFFFAOYSA-N
MW377.67 g/mol
LogP2.33
Rot. Bonds4

About 7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride

7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride (PubChem CID 119537484) has the molecular formula C14H18BrClN2O3 and a molecular weight of 377.67 g/mol. Its IUPAC name is 7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
PubChem CID119537484
Molecular FormulaC14H18BrClN2O3
Molecular Weight377.67 g/mol
Exact Mass376.02
IUPAC Name7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
SMILESCl.O=C(NCCC1CCNC1)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H17BrN2O3.ClH/c15-11-5-10(6-12-13(11)20-8-19-12)14(18)17-4-2-9-1-3-16-7-9;/h5-6,9,16H,1-4,7-8H2,(H,17,18);1H
InChIKeyZZOBCIAIYJHWIH-UHFFFAOYSA-N
XLogP2.33
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 119463931
7-bromo-N-piperidin-4-yl-1,3-benzodioxole-5-carboxamide
CID 119389791
5-bromo-6-oxo-N-(2-pyrrolidin-3-ylethyl)-1H-pyridine-3-carboxamide;hydrochloride
CID 119537569
5-methoxy-N-(2-pyrrolidin-3-ylethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119537870
5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119460175
3-bromo-5-fluoro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534037
3-bromo-5-methyl-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 113460894
3-bromo-N-(2-pyrrolidin-3-ylethyl)furan-2-carboxamide;hydrochloride
CID 119536297
4-N,4-N-dimethyl-1-N-(2-pyrrolidin-3-ylethyl)benzene-1,4-dicarboxamide;hydrochloride
CID 119537522
3,5-dimethoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 63628220
3,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119537772
5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119386112

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride?
The IUPAC name of 7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride (CID 119537484) is 7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride.
What is the SMILES notation for 7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride?
The canonical SMILES for 7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride is Cl.O=C(NCCC1CCNC1)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride?
The InChIKey is ZZOBCIAIYJHWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3.ClH/c15-11-5-10(6-12-13(11)20-8-19-12)14(18)17-4-2-9-1-3-16-7-9;/h5-6,9,16H,1-4,7-8H2,(H,17,18);1H.
What are the key properties of 7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride?
7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride has a molecular weight of 377.67 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride is sourced from PubChem (CID 119537484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).