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

C25H30N2O3 — CID 110590039

IUPAC3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2cccc(C)c2C)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C25H30N2O3/c1-6-14-27-24(28)22(19-10-12-20(13-11-19)30-15-16(2)3)23(25(27)29)26-21-9-7-8-17(4)18(21)5/h7-13,16,26H,6,14-15H2,1-5H3
InChIKeyMYQWQWTUZXBTLF-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.94
Rot. Bonds8

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

3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione (PubChem CID 110590039) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
PubChem CID110590039
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2cccc(C)c2C)=C(c2ccc(OCC(C)C)cc2)C1=O
InChIInChI=1S/C25H30N2O3/c1-6-14-27-24(28)22(19-10-12-20(13-11-19)30-15-16(2)3)23(25(27)29)26-21-9-7-8-17(4)18(21)5/h7-13,16,26H,6,14-15H2,1-5H3
InChIKeyMYQWQWTUZXBTLF-UHFFFAOYSA-N
XLogP4.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110590034
3-(2,5-dimethoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110590035
3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110587722
3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590214
3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110588965
3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110588396
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrole-2,5-dione
CID 110585999
3-(3-ethoxyanilino)-1-(3-methoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590138
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110587918
3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110590156
3-(3-ethoxyanilino)-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590046
3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590103

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione (CID 110590039) is 3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(Nc2cccc(C)c2C)=C(c2ccc(OCC(C)C)cc2)C1=O.
What is the InChIKey of 3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione?
The InChIKey is MYQWQWTUZXBTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-6-14-27-24(28)22(19-10-12-20(13-11-19)30-15-16(2)3)23(25(27)29)26-21-9-7-8-17(4)18(21)5/h7-13,16,26H,6,14-15H2,1-5H3.
What are the key properties of 3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione?
3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione has a molecular weight of 406.53 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110590039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).