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

C21H23N3O4 — CID 986889

IUPAC(3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](Nc3ccc(N4CCOCC4)cc3)C2=O)cc1
InChIInChI=1S/C21H23N3O4/c1-27-18-8-6-17(7-9-18)24-20(25)14-19(21(24)26)22-15-2-4-16(5-3-15)23-10-12-28-13-11-23/h2-9,19,22H,10-14H2,1H3/t19-/m0/s1
InChIKeyXPBLMKPJFPIFOP-IBGZPJMESA-N
MW381.43 g/mol
LogP2.28
Rot. Bonds5

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

(3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione (PubChem CID 986889) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
PubChem CID986889
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](Nc3ccc(N4CCOCC4)cc3)C2=O)cc1
InChIInChI=1S/C21H23N3O4/c1-27-18-8-6-17(7-9-18)24-20(25)14-19(21(24)26)22-15-2-4-16(5-3-15)23-10-12-28-13-11-23/h2-9,19,22H,10-14H2,1H3/t19-/m0/s1
InChIKeyXPBLMKPJFPIFOP-IBGZPJMESA-N
XLogP2.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.28
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

(3S)-3-(4-bromoanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860132
1-(4-iodophenyl)-3-(4-methoxyanilino)pyrrolidine-2,5-dione
CID 2877177
(3S)-1-(4-iodophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 40588175
(3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 1090068
3-(4-ethoxyanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 3367041
(3R)-1-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)anilino]pyrrolidine-2,5-dione
CID 2058986
(3R)-3-(4-methoxyanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 691645
(3R)-3-(3-methoxyanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 27523345
1-(3-chloro-4-fluorophenyl)-3-(4-methoxyanilino)pyrrolidine-2,5-dione
CID 45149279
ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1147346
(3R)-1-(2-fluorophenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
CID 1143854
1-(3-chlorophenyl)-3-(4-methoxyanilino)pyrrolidine-2,5-dione
CID 2841108

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione (CID 986889) is (3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](Nc3ccc(N4CCOCC4)cc3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione?
The InChIKey is XPBLMKPJFPIFOP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O4/c1-27-18-8-6-17(7-9-18)24-20(25)14-19(21(24)26)22-15-2-4-16(5-3-15)23-10-12-28-13-11-23/h2-9,19,22H,10-14H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione?
(3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione has a molecular weight of 381.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxyphenyl)-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione is sourced from PubChem (CID 986889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).