3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione

C26H27N3O4 — CID 110592674

IUPAC3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccc(OC)cc3)C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C26H27N3O4/c1-4-28(5-2)20-12-10-19(11-13-20)27-24-23(18-8-14-21(32-3)15-9-18)25(30)29(26(24)31)17-22-7-6-16-33-22/h6-16,27H,4-5,17H2,1-3H3
InChIKeyDCADCWHIPHYFKU-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.53
Rot. Bonds9

About 3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione

3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110592674) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110592674
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccc(OC)cc3)C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C26H27N3O4/c1-4-28(5-2)20-12-10-19(11-13-20)27-24-23(18-8-14-21(32-3)15-9-18)25(30)29(26(24)31)17-22-7-6-16-33-22/h6-16,27H,4-5,17H2,1-3H3
InChIKeyDCADCWHIPHYFKU-UHFFFAOYSA-N
XLogP4.53
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(diethylamino)anilino]-4-(4-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110592920
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110587653
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110599121
N-[4-[1-(furan-2-ylmethyl)-4-(3-methoxyanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596279
3-[4-(diethylamino)anilino]-4-(4-methoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110593192
3-(2,5-dimethoxyanilino)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600518
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110596812
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110592605
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588699
1-(furan-2-ylmethyl)-3-phenyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110559128
3-(4-methoxyanilino)-1-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600407
3-[4-(diethylamino)anilino]-1-(2-methoxyethyl)-4-phenylpyrrole-2,5-dione
CID 110594584

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110592674) is 3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is CCN(CC)c1ccc(NC2=C(c3ccc(OC)cc3)C(=O)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of 3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is DCADCWHIPHYFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-4-28(5-2)20-12-10-19(11-13-20)27-24-23(18-8-14-21(32-3)15-9-18)25(30)29(26(24)31)17-22-7-6-16-33-22/h6-16,27H,4-5,17H2,1-3H3.
What are the key properties of 3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione?
3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 445.52 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110592674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).