3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione

C24H27Cl2N3O2 — CID 110598890

IUPAC3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccc(Cl)cc3Cl)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C24H27Cl2N3O2/c1-5-28(6-2)18-10-8-17(9-11-18)27-22-21(19-12-7-16(25)13-20(19)26)23(30)29(24(22)31)14-15(3)4/h7-13,15,27H,5-6,14H2,1-4H3
InChIKeyVRKHOXPCKCAXAA-UHFFFAOYSA-N
MW460.41 g/mol
LogP5.69
Rot. Bonds8

About 3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione

3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione (PubChem CID 110598890) has the molecular formula C24H27Cl2N3O2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione
PubChem CID110598890
Molecular FormulaC24H27Cl2N3O2
Molecular Weight460.41 g/mol
Exact Mass459.15
IUPAC Name3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccc(Cl)cc3Cl)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C24H27Cl2N3O2/c1-5-28(6-2)18-10-8-17(9-11-18)27-22-21(19-12-7-16(25)13-20(19)26)23(30)29(24(22)31)14-15(3)4/h7-13,15,27H,5-6,14H2,1-4H3
InChIKeyVRKHOXPCKCAXAA-UHFFFAOYSA-N
XLogP5.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.41
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-anilino-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110598907
3-(3-chloro-4-methoxyanilino)-4-(2,4-dichlorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110598897
3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-prop-2-enylpyrrole-2,5-dione
CID 110598917
3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110598936
3-(2,4-dichlorophenyl)-4-(4-fluoroanilino)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110598834
3-(2,4-dichlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110568464
N-[4-[4-[4-(dimethylamino)anilino]-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596516
3-(1,3-benzodioxol-5-ylamino)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110568269
3-(2,4-dichlorophenyl)-1-ethyl-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110598770
3-(4-chlorophenyl)-4-(3,5-dimethoxyanilino)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110599479
3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110597586
3-(4-fluoroanilino)-4-(4-fluorophenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110586482

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione (CID 110598890) is 3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione is CCN(CC)c1ccc(NC2=C(c3ccc(Cl)cc3Cl)C(=O)N(CC(C)C)C2=O)cc1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione?
The InChIKey is VRKHOXPCKCAXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2/c1-5-28(6-2)18-10-8-17(9-11-18)27-22-21(19-12-7-16(25)13-20(19)26)23(30)29(24(22)31)14-15(3)4/h7-13,15,27H,5-6,14H2,1-4H3.
What are the key properties of 3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione?
3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione has a molecular weight of 460.41 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-[4-(diethylamino)anilino]-1-(2-methylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110598890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).