3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione

C26H22N2O4 — CID 110561757

IUPAC3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
SMILESCN(Cc1ccccc1)C1=C(c2ccccc2)C(=O)N(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C26H22N2O4/c1-27(17-18-8-4-2-5-9-18)24-23(19-10-6-3-7-11-19)25(29)28(26(24)30)20-12-13-21-22(16-20)32-15-14-31-21/h2-13,16H,14-15,17H2,1H3
InChIKeyOBTZFVFGNWEQFU-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.87
Rot. Bonds5

About 3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione

3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione (PubChem CID 110561757) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
PubChem CID110561757
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
SMILESCN(Cc1ccccc1)C1=C(c2ccccc2)C(=O)N(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C26H22N2O4/c1-27(17-18-8-4-2-5-9-18)24-23(19-10-6-3-7-11-19)25(29)28(26(24)30)20-12-13-21-22(16-20)32-15-14-31-21/h2-13,16H,14-15,17H2,1H3
InChIKeyOBTZFVFGNWEQFU-UHFFFAOYSA-N
XLogP3.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.87
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

3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
CID 110561758
3-[benzyl(methyl)amino]-1-(4-chlorophenyl)-4-phenylpyrrole-2,5-dione
CID 110561137
3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561649
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574257
3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573373
3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione
CID 110561385
3-[benzyl(methyl)amino]-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561826
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549718
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550452
3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542781
3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543104
3-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
CID 110561768

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione (CID 110561757) is 3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione is CN(Cc1ccccc1)C1=C(c2ccccc2)C(=O)N(c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione?
The InChIKey is OBTZFVFGNWEQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-27(17-18-8-4-2-5-9-18)24-23(19-10-6-3-7-11-19)25(29)28(26(24)30)20-12-13-21-22(16-20)32-15-14-31-21/h2-13,16H,14-15,17H2,1H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione has a molecular weight of 426.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110561757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).