3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

C25H30N2O4 — CID 110597765

IUPAC3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2cc(C)ccc2C)C(=O)N(CCCOC(C)C)C1=O
InChIInChI=1S/C25H30N2O4/c1-16(2)31-14-8-13-27-24(28)22(19-9-6-7-10-21(19)30-5)23(25(27)29)26-20-15-17(3)11-12-18(20)4/h6-7,9-12,15-16,26H,8,13-14H2,1-5H3
InChIKeyMIRYGBHLORBHSY-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.32
Rot. Bonds9

About 3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110597765) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110597765
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(Nc2cc(C)ccc2C)C(=O)N(CCCOC(C)C)C1=O
InChIInChI=1S/C25H30N2O4/c1-16(2)31-14-8-13-27-24(28)22(19-9-6-7-10-21(19)30-5)23(25(27)29)26-20-15-17(3)11-12-18(20)4/h6-7,9-12,15-16,26H,8,13-14H2,1-5H3
InChIKeyMIRYGBHLORBHSY-UHFFFAOYSA-N
XLogP4.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.32
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-(5-chloro-2-methylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110597759
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110589015
3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110597986
3-(5-chloro-2-methylanilino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110594677
3-(1,3-benzodioxol-5-ylamino)-4-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110566021
3-(4-chlorophenyl)-4-(2,5-dimethylanilino)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110599397
3-anilino-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110597852
3-(3,5-dimethoxyanilino)-4-(2-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110597827
3-(2-methoxyphenyl)-1-(3-methoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110597724
3-(2,5-dimethylanilino)-1-(3-ethoxypropyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590214
3-(4-fluoroanilino)-4-phenyl-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110594670
3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110588052

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110597765) is 3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is COc1ccccc1C1=C(Nc2cc(C)ccc2C)C(=O)N(CCCOC(C)C)C1=O.
What is the InChIKey of 3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is MIRYGBHLORBHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-16(2)31-14-8-13-27-24(28)22(19-9-6-7-10-21(19)30-5)23(25(27)29)26-20-15-17(3)11-12-18(20)4/h6-7,9-12,15-16,26H,8,13-14H2,1-5H3.
What are the key properties of 3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 422.53 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylanilino)-4-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110597765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).