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

C24H27N3O4 — CID 110541245

IUPAC3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N(CC)Cc2ccccc2)C1=O
InChIInChI=1S/C24H27N3O4/c1-3-5-9-16-26-23(28)21(19-12-14-20(15-13-19)27(30)31)22(24(26)29)25(4-2)17-18-10-7-6-8-11-18/h6-8,10-15H,3-5,9,16-17H2,1-2H3
InChIKeyZPBMKKXTCFCXDT-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.39
Rot. Bonds10

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

3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione (PubChem CID 110541245) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
PubChem CID110541245
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N(CC)Cc2ccccc2)C1=O
InChIInChI=1S/C24H27N3O4/c1-3-5-9-16-26-23(28)21(19-12-14-20(15-13-19)27(30)31)22(24(26)29)25(4-2)17-18-10-7-6-8-11-18/h6-8,10-15H,3-5,9,16-17H2,1-2H3
InChIKeyZPBMKKXTCFCXDT-UHFFFAOYSA-N
XLogP4.39
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541122
3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551154
3-[bis(2-methoxyethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541249
3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542001
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541819
3-[benzyl(ethyl)amino]-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572443
3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110543180
3-[benzyl(ethyl)amino]-1-butyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565810
3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110551216
3-[benzyl(ethyl)amino]-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110564113
3-[ethyl(2-pyridin-4-ylethyl)amino]-1-(3-methoxypropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541583
3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110573112

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione (CID 110541245) is 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione is CCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N(CC)Cc2ccccc2)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione?
The InChIKey is ZPBMKKXTCFCXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-5-9-16-26-23(28)21(19-12-14-20(15-13-19)27(30)31)22(24(26)29)25(4-2)17-18-10-7-6-8-11-18/h6-8,10-15H,3-5,9,16-17H2,1-2H3.
What are the key properties of 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione has a molecular weight of 421.50 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione is sourced from PubChem (CID 110541245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).