3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione

C27H33N3O3 — CID 110549530

IUPAC3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc(C)c(C)c2)C(=O)N(CCCN2CCOCC2)C1=O)c1ccccc1
InChIInChI=1S/C27H33N3O3/c1-4-29(23-9-6-5-7-10-23)25-24(22-12-11-20(2)21(3)19-22)26(31)30(27(25)32)14-8-13-28-15-17-33-18-16-28/h5-7,9-12,19H,4,8,13-18H2,1-3H3
InChIKeyGPEYBIAKCBLCRB-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.63
Rot. Bonds8

About 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione

3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione (PubChem CID 110549530) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
PubChem CID110549530
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc(C)c(C)c2)C(=O)N(CCCN2CCOCC2)C1=O)c1ccccc1
InChIInChI=1S/C27H33N3O3/c1-4-29(23-9-6-5-7-10-23)25-24(22-12-11-20(2)21(3)19-22)26(31)30(27(25)32)14-8-13-28-15-17-33-18-16-28/h5-7,9-12,19H,4,8,13-18H2,1-3H3
InChIKeyGPEYBIAKCBLCRB-UHFFFAOYSA-N
XLogP3.63
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.63
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-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
CID 110549357
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-propylpyrrole-2,5-dione
CID 110548870
3-(3,4-dimethylphenyl)-1-ethyl-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110548909
1-(3-butoxypropyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110549443
3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110549525
3-(3,4-dimethylphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110548794
3-[benzyl(ethyl)amino]-4-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110573112
3-(4-ethoxyphenyl)-4-(N-methylanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110547147
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110550412
3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110563850
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110550609
3-(4-chlorophenyl)-4-(3,4-dimethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110599598

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione (CID 110549530) is 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione is CCN(C1=C(c2ccc(C)c(C)c2)C(=O)N(CCCN2CCOCC2)C1=O)c1ccccc1.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
The InChIKey is GPEYBIAKCBLCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-4-29(23-9-6-5-7-10-23)25-24(22-12-11-20(2)21(3)19-22)26(31)30(27(25)32)14-8-13-28-15-17-33-18-16-28/h5-7,9-12,19H,4,8,13-18H2,1-3H3.
What are the key properties of 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione?
3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione has a molecular weight of 447.58 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-4-(N-ethylanilino)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110549530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).