(3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione

C20H20IN3O3 — CID 40588175

IUPAC(3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C20H20IN3O3/c21-14-1-5-17(6-2-14)24-19(25)13-18(20(24)26)22-15-3-7-16(8-4-15)23-9-11-27-12-10-23/h1-8,18,22H,9-13H2/t18-/m0/s1
InChIKeyYDPVQLBBPRCWRS-SFHVURJKSA-N
MW477.30 g/mol
LogP2.87
Rot. Bonds4

About (3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione

(3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione (PubChem CID 40588175) has the molecular formula C20H20IN3O3 and a molecular weight of 477.30 g/mol. Its IUPAC name is (3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
PubChem CID40588175
Molecular FormulaC20H20IN3O3
Molecular Weight477.30 g/mol
Exact Mass477.05
IUPAC Name(3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C20H20IN3O3/c21-14-1-5-17(6-2-14)24-19(25)13-18(20(24)26)22-15-3-7-16(8-4-15)23-9-11-27-12-10-23/h1-8,18,22H,9-13H2/t18-/m0/s1
InChIKeyYDPVQLBBPRCWRS-SFHVURJKSA-N
XLogP2.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 1090068
(3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 986889
3-(4-iodoanilino)-1-phenylpyrrolidine-2,5-dione
CID 2859195
1-(4-iodophenyl)-3-(4-methoxyanilino)pyrrolidine-2,5-dione
CID 2877177
(3R)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 1143854
3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2856237
(3S)-3-(4-morpholin-4-ylanilino)-1-[2-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 1083511
(3R)-1-(3-chlorophenyl)-3-(4-iodoanilino)pyrrolidine-2,5-dione
CID 1354771
(3R)-1-cyclopentyl-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 7455923
1-cyclohexyl-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 2947183
(3R)-1-(2-methoxyethyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 2242316
3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 2947390

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione (CID 40588175) is (3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione is O=C1C[C@H](Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccc(I)cc1.
What is the InChIKey of (3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione?
The InChIKey is YDPVQLBBPRCWRS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20IN3O3/c21-14-1-5-17(6-2-14)24-19(25)13-18(20(24)26)22-15-3-7-16(8-4-15)23-9-11-27-12-10-23/h1-8,18,22H,9-13H2/t18-/m0/s1.
What are the key properties of (3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione?
(3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione has a molecular weight of 477.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione is sourced from PubChem (CID 40588175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).