1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione

C26H30N2O3 — CID 110566081

IUPAC1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccccc2OC)C(=O)N(C2CCCCCC2)C1=O)c1ccccc1
InChIInChI=1S/C26H30N2O3/c1-3-27(19-13-9-6-10-14-19)24-23(21-17-11-12-18-22(21)31-2)25(29)28(26(24)30)20-15-7-4-5-8-16-20/h6,9-14,17-18,20H,3-5,7-8,15-16H2,1-2H3
InChIKeyVAVJWBQNBOERED-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.02
Rot. Bonds6

About 1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione

1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110566081) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110566081
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccccc2OC)C(=O)N(C2CCCCCC2)C1=O)c1ccccc1
InChIInChI=1S/C26H30N2O3/c1-3-27(19-13-9-6-10-14-19)24-23(21-17-11-12-18-22(21)31-2)25(29)28(26(24)30)20-15-7-4-5-8-16-20/h6,9-14,17-18,20H,3-5,7-8,15-16H2,1-2H3
InChIKeyVAVJWBQNBOERED-UHFFFAOYSA-N
XLogP5.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-cyclooctyl-4-(N-ethylanilino)pyrrole-2,5-dione
CID 110569859
3-(N-ethylanilino)-4-(2-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110565855
3-(N-ethylanilino)-4-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110567438
1-cyclohexyl-3-(2-methoxyphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110566056
3-(N-ethylanilino)-1-hexyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566335
1-(3-butoxypropyl)-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566420
3-(N-ethylanilino)-1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566263
3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556513
1-cycloheptyl-3-[3-(hydroxymethyl)piperidin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566084
1-cyclohexyl-3-(4-fluorophenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110543947
1-cyclohexyl-3-(2-methoxyphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110566042
1-cyclododecyl-3-(N-methylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572710

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110566081) is 1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione is CCN(C1=C(c2ccccc2OC)C(=O)N(C2CCCCCC2)C1=O)c1ccccc1.
What is the InChIKey of 1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is VAVJWBQNBOERED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-3-27(19-13-9-6-10-14-19)24-23(21-17-11-12-18-22(21)31-2)25(29)28(26(24)30)20-15-7-4-5-8-16-20/h6,9-14,17-18,20H,3-5,7-8,15-16H2,1-2H3.
What are the key properties of 1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 418.54 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(N-ethylanilino)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110566081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).