3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C27H34N2O4 — CID 110590214

IUPAC3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2cc(C)ccc2C)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C27H34N2O4/c1-6-32-15-7-14-29-26(30)24(21-10-12-22(13-11-21)33-17-18(2)3)25(27(29)31)28-23-16-19(4)8-9-20(23)5/h8-13,16,18,28H,6-7,14-15,17H2,1-5H3
InChIKeyLFLYIIOWENHLAM-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.96
Rot. Bonds11

About 3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110590214) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110590214
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2cc(C)ccc2C)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C27H34N2O4/c1-6-32-15-7-14-29-26(30)24(21-10-12-22(13-11-21)33-17-18(2)3)25(27(29)31)28-23-16-19(4)8-9-20(23)5/h8-13,16,18,28H,6-7,14-15,17H2,1-5H3
InChIKeyLFLYIIOWENHLAM-UHFFFAOYSA-N
XLogP4.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110588052
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110589015
3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione
CID 110587830
3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110599397
3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590138
3-(3,4-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110590034
3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110590039
1-(3-butoxypropyl)-3-(5-chloro-2-methylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593113
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110587922
3-(4-ethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586574
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110588039
1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110573092

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110590214) is 3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CCOCCCN1C(=O)C(Nc2cc(C)ccc2C)=C(c2ccc(OCC(C)C)cc2)C1=O.
What is the InChIKey of 3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is LFLYIIOWENHLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-6-32-15-7-14-29-26(30)24(21-10-12-22(13-11-21)33-17-18(2)3)25(27(29)31)28-23-16-19(4)8-9-20(23)5/h8-13,16,18,28H,6-7,14-15,17H2,1-5H3.
What are the key properties of 3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 450.58 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110590214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).