1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione

C28H25N3O4 — CID 110594318

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESO=C1C(Nc2ccc(N3CCCC3)cc2)=C(c2ccccc2)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H25N3O4/c32-27-25(20-6-2-1-3-7-20)26(29-21-9-11-22(12-10-21)30-14-4-5-15-30)28(33)31(27)17-19-8-13-23-24(16-19)35-18-34-23/h1-3,6-13,16,29H,4-5,14-15,17-18H2
InChIKeyGZNDHVXPYBWHGJ-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.41
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione

1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (PubChem CID 110594318) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
PubChem CID110594318
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
SMILESO=C1C(Nc2ccc(N3CCCC3)cc2)=C(c2ccccc2)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H25N3O4/c32-27-25(20-6-2-1-3-7-20)26(29-21-9-11-22(12-10-21)30-14-4-5-15-30)28(33)31(27)17-19-8-13-23-24(16-19)35-18-34-23/h1-3,6-13,16,29H,4-5,14-15,17-18H2
InChIKeyGZNDHVXPYBWHGJ-UHFFFAOYSA-N
XLogP4.41
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-phenylpyrrole-2,5-dione
CID 110594328
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586086
1-(2-methoxyethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110594583
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543391
1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110600397
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluoroanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590631
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543387
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559045
1-benzyl-3-(4-methylphenyl)-4-[4-(4-methylpiperidin-1-yl)anilino]pyrrole-2,5-dione
CID 110600616
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590638
3-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
CID 110561768
3-(4-chlorophenyl)-1-(furan-2-ylmethyl)-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110599119

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione (CID 110594318) is 1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is O=C1C(Nc2ccc(N3CCCC3)cc2)=C(c2ccccc2)C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
The InChIKey is GZNDHVXPYBWHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4/c32-27-25(20-6-2-1-3-7-20)26(29-21-9-11-22(12-10-21)30-14-4-5-15-30)28(33)31(27)17-19-8-13-23-24(16-19)35-18-34-23/h1-3,6-13,16,29H,4-5,14-15,17-18H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione has a molecular weight of 467.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione is sourced from PubChem (CID 110594318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).