N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide

C26H22N2O5 — CID 46563445

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H22N2O5/c1-27(15-19-16-32-22-8-4-5-9-23(22)33-19)24(29)18-12-10-17(11-13-18)14-28-25(30)20-6-2-3-7-21(20)26(28)31/h2-13,19H,14-16H2,1H3
InChIKeyLEXFDGOBLHCPLX-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.39
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide (PubChem CID 46563445) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide
PubChem CID46563445
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide
SMILESCN(CC1COc2ccccc2O1)C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H22N2O5/c1-27(15-19-16-32-22-8-4-5-9-23(22)33-19)24(29)18-12-10-17(11-13-18)14-28-25(30)20-6-2-3-7-21(20)26(28)31/h2-13,19H,14-16H2,1H3
InChIKeyLEXFDGOBLHCPLX-UHFFFAOYSA-N
XLogP3.39
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 31984715
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(furan-2-ylmethyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 42905011
4-(difluoromethoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylbenzamide
CID 31975786
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylfuran-2-carboxamide
CID 31984678
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 40633418
1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-6-oxopyridine-3-carboxamide
CID 42886096
4-[4-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]phenoxy]benzamide
CID 56545178
4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide
CID 124758347
5-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 94521608
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413957
4-(diethylsulfamoyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 43009629
5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylcarbamoyl]pyridine-2-carboxylic acid
CID 125149975

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide (CID 46563445) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide is CN(CC1COc2ccccc2O1)C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide?
The InChIKey is LEXFDGOBLHCPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-27(15-19-16-32-22-8-4-5-9-23(22)33-19)24(29)18-12-10-17(11-13-18)14-28-25(30)20-6-2-3-7-21(20)26(28)31/h2-13,19H,14-16H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide has a molecular weight of 442.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 46563445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).