3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

C27H25ClN2O2 — CID 110550241

IUPAC3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(C)c(C)c2)C(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C27H25ClN2O2/c1-4-29(17-20-9-6-5-7-10-20)25-24(21-14-13-18(2)19(3)15-21)26(31)30(27(25)32)23-12-8-11-22(28)16-23/h5-16H,4,17H2,1-3H3
InChIKeyXFDSKYLHMGTZQZ-UHFFFAOYSA-N
MW444.96 g/mol
LogP5.76
Rot. Bonds6

About 3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110550241) has the molecular formula C27H25ClN2O2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110550241
Molecular FormulaC27H25ClN2O2
Molecular Weight444.96 g/mol
Exact Mass444.16
IUPAC Name3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(C)c(C)c2)C(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C27H25ClN2O2/c1-4-29(17-20-9-6-5-7-10-20)25-24(21-14-13-18(2)19(3)15-21)26(31)30(27(25)32)23-12-8-11-22(28)16-23/h5-16H,4,17H2,1-3H3
InChIKeyXFDSKYLHMGTZQZ-UHFFFAOYSA-N
XLogP5.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550604
3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110549996
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110570813
3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550105
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-(3-fluorophenyl)pyrrole-2,5-dione
CID 110570343
3-[benzyl(ethyl)amino]-1-(2,4-dimethylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550669
3-[benzyl(ethyl)amino]-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573570
3-[benzyl(ethyl)amino]-1-(2,4-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550864
3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110550529
3-[benzyl(ethyl)amino]-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544567
3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550789
3-[benzyl(ethyl)amino]-1-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571586

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110550241) is 3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccc(C)c(C)c2)C(=O)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is XFDSKYLHMGTZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2/c1-4-29(17-20-9-6-5-7-10-20)25-24(21-14-13-18(2)19(3)15-21)26(31)30(27(25)32)23-12-8-11-22(28)16-23/h5-16H,4,17H2,1-3H3.
What are the key properties of 3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 444.96 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110550241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).