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

C27H28N4O3 — CID 110597505

IUPAC3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccccc3OC)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C27H28N4O3/c1-4-30(5-2)21-14-12-20(13-15-21)29-25-24(22-10-6-7-11-23(22)34-3)26(32)31(27(25)33)18-19-9-8-16-28-17-19/h6-17,29H,4-5,18H2,1-3H3
InChIKeyBTHSXAIYWKIMIV-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.33
Rot. Bonds9

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

3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110597505) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110597505
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccccc3OC)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C27H28N4O3/c1-4-30(5-2)21-14-12-20(13-15-21)29-25-24(22-10-6-7-11-23(22)34-3)26(32)31(27(25)33)18-19-9-8-16-28-17-19/h6-17,29H,4-5,18H2,1-3H3
InChIKeyBTHSXAIYWKIMIV-UHFFFAOYSA-N
XLogP4.33
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.33
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-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110600562
3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110597586
3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-methylpyrrole-2,5-dione
CID 110597644
3-(4-ethylanilino)-4-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110597544
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110592736
3-(4-ethylanilino)-4-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110597492
3-[4-(dimethylamino)anilino]-4-(2-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110597587
3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110594416
3-(4-chlorophenyl)sulfanyl-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110565681
3-[4-(diethylamino)anilino]-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590741
1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590769
3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110563965

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110597505) is 3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is CCN(CC)c1ccc(NC2=C(c3ccccc3OC)C(=O)N(Cc3cccnc3)C2=O)cc1.
What is the InChIKey of 3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is BTHSXAIYWKIMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-4-30(5-2)21-14-12-20(13-15-21)29-25-24(22-10-6-7-11-23(22)34-3)26(32)31(27(25)33)18-19-9-8-16-28-17-19/h6-17,29H,4-5,18H2,1-3H3.
What are the key properties of 3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 456.55 g/mol, XLogP of 4.33, 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]-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110597505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).