3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione

C26H24N4O4 — CID 110540875

IUPAC3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN(Cc1ccccc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C26H24N4O4/c1-27(2)20-13-15-21(16-14-20)29-25(31)23(19-9-11-22(12-10-19)30(33)34)24(26(29)32)28(3)17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3
InChIKeyNUJMYEYWAJWEPO-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.08
Rot. Bonds7

About 3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione

3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110540875) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110540875
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN(Cc1ccccc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc(N(C)C)cc2)C1=O
InChIInChI=1S/C26H24N4O4/c1-27(2)20-13-15-21(16-14-20)29-25(31)23(19-9-11-22(12-10-19)30(33)34)24(26(29)32)28(3)17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3
InChIKeyNUJMYEYWAJWEPO-UHFFFAOYSA-N
XLogP4.08
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542781
3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542267
3-[benzyl(methyl)amino]-1-(4-chlorophenyl)-4-phenylpyrrole-2,5-dione
CID 110561137
3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541553
3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573373
3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543104
3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542001
3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110577978
N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563550
1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540885
3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550789
3-(N-ethylanilino)-1-(4-methoxyphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542146

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110540875) is 3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione is CN(Cc1ccccc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccc(N(C)C)cc2)C1=O.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is NUJMYEYWAJWEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-27(2)20-13-15-21(16-14-20)29-25(31)23(19-9-11-22(12-10-19)30(33)34)24(26(29)32)28(3)17-18-7-5-4-6-8-18/h4-16H,17H2,1-3H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 456.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110540875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).