3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

C25H28N2O4 — CID 110576448

IUPAC3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N(C)c3ccccc3)C(=O)N(CC3CCCO3)C2=O)cc1
InChIInChI=1S/C25H28N2O4/c1-3-15-30-20-13-11-18(12-14-20)22-23(26(2)19-8-5-4-6-9-19)25(29)27(24(22)28)17-21-10-7-16-31-21/h4-6,8-9,11-14,21H,3,7,10,15-17H2,1-2H3
InChIKeyKSSIMKARSADYLX-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.87
Rot. Bonds8

About 3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110576448) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110576448
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(N(C)c3ccccc3)C(=O)N(CC3CCCO3)C2=O)cc1
InChIInChI=1S/C25H28N2O4/c1-3-15-30-20-13-11-18(12-14-20)22-23(26(2)19-8-5-4-6-9-19)25(29)27(24(22)28)17-21-10-7-16-31-21/h4-6,8-9,11-14,21H,3,7,10,15-17H2,1-2H3
InChIKeyKSSIMKARSADYLX-UHFFFAOYSA-N
XLogP3.87
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.87
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-(4-methylpiperazin-1-yl)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576438
3-[benzyl(methyl)amino]-4-(4-chlorophenyl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 110569337
3-(4-ethoxyphenyl)-4-(N-methylanilino)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110547147
3-(4-ethoxyphenyl)-4-(N-methylanilino)-1-pentylpyrrole-2,5-dione
CID 110546523
1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577448
3-(4-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546322
1-(3-methoxyphenyl)-3-(N-methylanilino)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576319
3-[methyl-(1-methylpiperidin-4-yl)amino]-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577030
3-[4-(2-methylpropoxy)phenyl]-1-(oxolan-2-ylmethyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110551025
1-ethyl-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572451
1-(3-butoxypropyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575615
3-(4-methoxyphenyl)-4-(N-methylanilino)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110555615

Frequently Asked Questions

What is the IUPAC name of 3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110576448) is 3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(N(C)c3ccccc3)C(=O)N(CC3CCCO3)C2=O)cc1.
What is the InChIKey of 3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is KSSIMKARSADYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-3-15-30-20-13-11-18(12-14-20)22-23(26(2)19-8-5-4-6-9-19)25(29)27(24(22)28)17-21-10-7-16-31-21/h4-6,8-9,11-14,21H,3,7,10,15-17H2,1-2H3.
What are the key properties of 3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 420.51 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-methylanilino)-1-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110576448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).