3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

C25H22N4O4 — CID 110541122

IUPAC3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(Cc2ccccn2)C1=O
InChIInChI=1S/C25H22N4O4/c1-2-27(16-18-8-4-3-5-9-18)23-22(19-11-13-21(14-12-19)29(32)33)24(30)28(25(23)31)17-20-10-6-7-15-26-20/h3-15H,2,16-17H2,1H3
InChIKeyXETCTWMTTKWYHM-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.79
Rot. Bonds8

About 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione

3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110541122) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110541122
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(Cc2ccccn2)C1=O
InChIInChI=1S/C25H22N4O4/c1-2-27(16-18-8-4-3-5-9-18)23-22(19-11-13-21(14-12-19)29(32)33)24(30)28(25(23)31)17-20-10-6-7-15-26-20/h3-15H,2,16-17H2,1H3
InChIKeyXETCTWMTTKWYHM-UHFFFAOYSA-N
XLogP3.79
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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(ethyl)amino]-4-(4-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110572179
3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541245
3-[benzyl(ethyl)amino]-4-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110565636
3-(4-nitrophenyl)-4-phenylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541133
3-(4-nitrophenyl)-4-propan-2-ylsulfanyl-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541136
3-[benzyl(methyl)amino]-4-(4-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110543505
3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542001
3-[ethyl(2-pyridin-4-ylethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110541184
3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110546452
3-[benzyl(ethyl)amino]-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572443
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110569288
3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572801

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione (CID 110541122) is 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(Cc2ccccn2)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is XETCTWMTTKWYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-2-27(16-18-8-4-3-5-9-18)23-22(19-11-13-21(14-12-19)29(32)33)24(30)28(25(23)31)17-20-10-6-7-15-26-20/h3-15H,2,16-17H2,1H3.
What are the key properties of 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 442.48 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).