5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide

C17H15BrINO3 — CID 112791992

IUPAC5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1cc(Br)ccc1I
InChIInChI=1S/C17H15BrINO3/c1-20(17(21)13-8-11(18)6-7-14(13)19)9-12-10-22-15-4-2-3-5-16(15)23-12/h2-8,12H,9-10H2,1H3
InChIKeyMTZWUZPFOODIJR-UHFFFAOYSA-N
MW488.12 g/mol
LogP3.97
Rot. Bonds3

About 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide

5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide (PubChem CID 112791992) has the molecular formula C17H15BrINO3 and a molecular weight of 488.12 g/mol. Its IUPAC name is 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide
PubChem CID112791992
Molecular FormulaC17H15BrINO3
Molecular Weight488.12 g/mol
Exact Mass486.93
IUPAC Name5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1cc(Br)ccc1I
InChIInChI=1S/C17H15BrINO3/c1-20(17(21)13-8-11(18)6-7-14(13)19)9-12-10-22-15-4-2-3-5-16(15)23-12/h2-8,12H,9-10H2,1H3
InChIKeyMTZWUZPFOODIJR-UHFFFAOYSA-N
XLogP3.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.12
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829
2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,5-trimethylfuran-3-carboxamide
CID 112792039
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-difluoro-N-methylbenzamide
CID 51144824
4,5-dibromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylthiophene-2-carboxamide
CID 51716440
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methylbenzamide
CID 51144792
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylfuran-2-carboxamide
CID 31984678
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide
CID 93239747
2-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 42905010
5-bromo-2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 4826125
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxybenzamide
CID 42908441

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide?
The IUPAC name of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide (CID 112791992) is 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide.
What is the SMILES notation for 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide?
The canonical SMILES for 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide is CN(CC1COc2ccccc2O1)C(=O)c1cc(Br)ccc1I.
What is the InChIKey of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide?
The InChIKey is MTZWUZPFOODIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrINO3/c1-20(17(21)13-8-11(18)6-7-14(13)19)9-12-10-22-15-4-2-3-5-16(15)23-12/h2-8,12H,9-10H2,1H3.
What are the key properties of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide?
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide has a molecular weight of 488.12 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-iodo-N-methylbenzamide is sourced from PubChem (CID 112791992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).