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

C27H24N2O4 — CID 110561758

IUPAC3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccccc2)C(=O)N(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C27H24N2O4/c1-2-28(18-19-9-5-3-6-10-19)25-24(20-11-7-4-8-12-20)26(30)29(27(25)31)21-13-14-22-23(17-21)33-16-15-32-22/h3-14,17H,2,15-16,18H2,1H3
InChIKeyHGBPXEQMPOMZBR-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.26
Rot. Bonds6

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

3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione (PubChem CID 110561758) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
PubChem CID110561758
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccccc2)C(=O)N(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C27H24N2O4/c1-2-28(18-19-9-5-3-6-10-19)25-24(20-11-7-4-8-12-20)26(30)29(27(25)31)21-13-14-22-23(17-21)33-16-15-32-22/h3-14,17H,2,15-16,18H2,1H3
InChIKeyHGBPXEQMPOMZBR-UHFFFAOYSA-N
XLogP4.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.26
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(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
CID 110561757
3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560487
3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110561484
3-[benzyl(ethyl)amino]-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560882
3-[benzyl(ethyl)amino]-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544567
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110570813
3-[benzyl(ethyl)amino]-1-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571586
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110570343
3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110549996
3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550241
3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574152
3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542001

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione (CID 110561758) is 3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccccc2)C(=O)N(c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione?
The InChIKey is HGBPXEQMPOMZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-2-28(18-19-9-5-3-6-10-19)25-24(20-11-7-4-8-12-20)26(30)29(27(25)31)21-13-14-22-23(17-21)33-16-15-32-22/h3-14,17H,2,15-16,18H2,1H3.
What are the key properties of 3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione has a molecular weight of 440.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110561758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).