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

C28H27ClN2O2 — CID 110550604

IUPAC3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccc(Cl)cc2C)C1=O
InChIInChI=1S/C28H27ClN2O2/c1-5-30(17-21-9-7-6-8-10-21)26-25(22-12-11-18(2)19(3)15-22)27(32)31(28(26)33)24-14-13-23(29)16-20(24)4/h6-16H,5,17H2,1-4H3
InChIKeyCRDNUOHZBZEQIQ-UHFFFAOYSA-N
MW458.99 g/mol
LogP6.07
Rot. Bonds6

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

3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110550604) has the molecular formula C28H27ClN2O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110550604
Molecular FormulaC28H27ClN2O2
Molecular Weight458.99 g/mol
Exact Mass458.18
IUPAC Name3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccc(Cl)cc2C)C1=O
InChIInChI=1S/C28H27ClN2O2/c1-5-30(17-21-9-7-6-8-10-21)26-25(22-12-11-18(2)19(3)15-22)27(32)31(28(26)33)24-14-13-23(29)16-20(24)4/h6-16H,5,17H2,1-4H3
InChIKeyCRDNUOHZBZEQIQ-UHFFFAOYSA-N
XLogP6.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 56.07
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-(2,4-dimethylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550669
3-[benzyl(ethyl)amino]-1-(2,4-difluorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550864
3-[benzyl(ethyl)amino]-1-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550241
3-[benzyl(ethyl)amino]-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573570
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110550609
3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550105
3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110550529
3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555094
3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione
CID 110549996
3-[benzyl(methyl)amino]-1-(4-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545680
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110570813
3-[benzyl(ethyl)amino]-1-(2,5-difluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545988

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110550604) is 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccc(C)c(C)c2)C(=O)N(c2ccc(Cl)cc2C)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is CRDNUOHZBZEQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O2/c1-5-30(17-21-9-7-6-8-10-21)26-25(22-12-11-18(2)19(3)15-22)27(32)31(28(26)33)24-14-13-23(29)16-20(24)4/h6-16H,5,17H2,1-4H3.
What are the key properties of 3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-1-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 458.99 g/mol, XLogP of 6.07, 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-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110550604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).