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

C14H18BrClN2O3 — CID 119386112

IUPAC5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNCC1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H17BrN2O3.ClH/c15-11-7-9(8-12-13(11)20-6-5-19-12)14(18)17-10-1-3-16-4-2-10;/h7-8,10,16H,1-6H2,(H,17,18);1H
InChIKeyVJMVVYLIZNHUQT-UHFFFAOYSA-N
MW377.67 g/mol
LogP2.12
Rot. Bonds2

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

5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride (PubChem CID 119386112) has the molecular formula C14H18BrClN2O3 and a molecular weight of 377.67 g/mol. Its IUPAC name is 5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
PubChem CID119386112
Molecular FormulaC14H18BrClN2O3
Molecular Weight377.67 g/mol
Exact Mass376.02
IUPAC Name5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNCC1)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C14H17BrN2O3.ClH/c15-11-7-9(8-12-13(11)20-6-5-19-12)14(18)17-10-1-3-16-4-2-10;/h7-8,10,16H,1-6H2,(H,17,18);1H
InChIKeyVJMVVYLIZNHUQT-UHFFFAOYSA-N
XLogP2.12
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 52.12
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-3-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119424577
7-bromo-N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 120602219
5-bromo-N-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119460175
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
7-bromo-N-(2-pyrrolidin-3-ylethyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119537484
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
4-bromo-3-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386400
N-cyclohexyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777048
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120504650
5-bromo-N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120651714

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride?
The IUPAC name of 5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride (CID 119386112) is 5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride.
What is the SMILES notation for 5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride?
The canonical SMILES for 5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride is Cl.O=C(NC1CCNCC1)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride?
The InChIKey is VJMVVYLIZNHUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3.ClH/c15-11-7-9(8-12-13(11)20-6-5-19-12)14(18)17-10-1-3-16-4-2-10;/h7-8,10,16H,1-6H2,(H,17,18);1H.
What are the key properties of 5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride?
5-bromo-N-piperidin-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride has a molecular weight of 377.67 g/mol, XLogP of 2.12, 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-4-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride is sourced from PubChem (CID 119386112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).