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

C29H30N2O2 — CID 110549996

IUPAC3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione
SMILESCCc1ccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N(CC)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C29H30N2O2/c1-5-22-13-16-25(17-14-22)31-28(32)26(24-15-12-20(3)21(4)18-24)27(29(31)33)30(6-2)19-23-10-8-7-9-11-23/h7-18H,5-6,19H2,1-4H3
InChIKeyGACMQDVMKBUSLO-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.67
Rot. Bonds7

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

3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione (PubChem CID 110549996) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione
PubChem CID110549996
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione
SMILESCCc1ccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N(CC)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C29H30N2O2/c1-5-22-13-16-25(17-14-22)31-28(32)26(24-15-12-20(3)21(4)18-24)27(29(31)33)30(6-2)19-23-10-8-7-9-11-23/h7-18H,5-6,19H2,1-4H3
InChIKeyGACMQDVMKBUSLO-UHFFFAOYSA-N
XLogP5.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.67
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-(3-chlorophenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550241
3-[benzyl(ethyl)amino]-1-(2,4-dimethylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550669
3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550105
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-(4-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550604
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549718
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110570813
3-[benzyl(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560487
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110550025
3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110561484
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]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione (CID 110549996) is 3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione is CCc1ccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N(CC)Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione?
The InChIKey is GACMQDVMKBUSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-5-22-13-16-25(17-14-22)31-28(32)26(24-15-12-20(3)21(4)18-24)27(29(31)33)30(6-2)19-23-10-8-7-9-11-23/h7-18H,5-6,19H2,1-4H3.
What are the key properties of 3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione has a molecular weight of 438.57 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110549996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).