N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide

C16H14BrNO5 — CID 17472841

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCc2ccc3c(c2)OCO3)cc(Br)c1O
InChIInChI=1S/C16H14BrNO5/c1-21-14-6-10(5-11(17)15(14)19)16(20)18-7-9-2-3-12-13(4-9)23-8-22-12/h2-6,19H,7-8H2,1H3,(H,18,20)
InChIKeyUATAGVRMFPKQQO-UHFFFAOYSA-N
MW380.19 g/mol
LogP2.82
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide (PubChem CID 17472841) has the molecular formula C16H14BrNO5 and a molecular weight of 380.19 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide
PubChem CID17472841
Molecular FormulaC16H14BrNO5
Molecular Weight380.19 g/mol
Exact Mass379.01
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCc2ccc3c(c2)OCO3)cc(Br)c1O
InChIInChI=1S/C16H14BrNO5/c1-21-14-6-10(5-11(17)15(14)19)16(20)18-7-9-2-3-12-13(4-9)23-8-22-12/h2-6,19H,7-8H2,1H3,(H,18,20)
InChIKeyUATAGVRMFPKQQO-UHFFFAOYSA-N
XLogP2.82
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-5-ethoxy-4-methoxybenzamide
CID 4786325
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-4-methoxybenzamide
CID 1297066
1-N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 10110663
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxy-4-methylbenzamide
CID 27761365
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110767985
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-3-bromopyridine-2-carboxamide
CID 107518056
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide (CID 17472841) is N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide is COc1cc(C(=O)NCc2ccc3c(c2)OCO3)cc(Br)c1O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide?
The InChIKey is UATAGVRMFPKQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO5/c1-21-14-6-10(5-11(17)15(14)19)16(20)18-7-9-2-3-12-13(4-9)23-8-22-12/h2-6,19H,7-8H2,1H3,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide has a molecular weight of 380.19 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-4-hydroxy-5-methoxybenzamide is sourced from PubChem (CID 17472841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).