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

C27H27N3O3 — CID 110546452

IUPAC3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N(CC)Cc3ccccc3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIInChI=1S/C27H27N3O3/c1-3-29(18-20-8-6-5-7-9-20)25-24(22-10-12-23(13-11-22)33-4-2)26(31)30(27(25)32)19-21-14-16-28-17-15-21/h5-17H,3-4,18-19H2,1-2H3
InChIKeyGSHCCKDWWLHMGI-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.28
Rot. Bonds9

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

3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (PubChem CID 110546452) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
PubChem CID110546452
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(N(CC)Cc3ccccc3)C(=O)N(Cc3ccncc3)C2=O)cc1
InChIInChI=1S/C27H27N3O3/c1-3-29(18-20-8-6-5-7-9-20)25-24(22-10-12-23(13-11-22)33-4-2)26(31)30(27(25)32)19-21-14-16-28-17-15-21/h5-17H,3-4,18-19H2,1-2H3
InChIKeyGSHCCKDWWLHMGI-UHFFFAOYSA-N
XLogP4.28
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110546629
3-[benzyl(ethyl)amino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558909
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110569288
3-[benzyl(ethyl)amino]-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560882
3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110572179
3-[benzyl(ethyl)amino]-1-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572801
3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110551216
3-[benzyl(ethyl)amino]-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572443
1-(4-ethoxyphenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]-4-phenylpyrrole-2,5-dione
CID 110560884
3-[benzyl(ethyl)amino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551322
3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551154
3-[benzyl(ethyl)amino]-4-(4-nitrophenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110541122

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione (CID 110546452) is 3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(N(CC)Cc3ccccc3)C(=O)N(Cc3ccncc3)C2=O)cc1.
What is the InChIKey of 3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
The InChIKey is GSHCCKDWWLHMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-29(18-20-8-6-5-7-9-20)25-24(22-10-12-23(13-11-22)33-4-2)26(31)30(27(25)32)19-21-14-16-28-17-15-21/h5-17H,3-4,18-19H2,1-2H3.
What are the key properties of 3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione has a molecular weight of 441.53 g/mol, XLogP of 4.28, 9 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-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110546452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).