(3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione

C22H26N4O3 — CID 1090068

IUPAC(3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
SMILESCN(C)c1ccc(N2C(=O)C[C@H](Nc3ccc(N4CCOCC4)cc3)C2=O)cc1
InChIInChI=1S/C22H26N4O3/c1-24(2)17-7-9-19(10-8-17)26-21(27)15-20(22(26)28)23-16-3-5-18(6-4-16)25-11-13-29-14-12-25/h3-10,20,23H,11-15H2,1-2H3/t20-/m0/s1
InChIKeyDORUFEBPUPGXPT-FQEVSTJZSA-N
MW394.48 g/mol
LogP2.33
Rot. Bonds5

About (3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione

(3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione (PubChem CID 1090068) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
PubChem CID1090068
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name(3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione
SMILESCN(C)c1ccc(N2C(=O)C[C@H](Nc3ccc(N4CCOCC4)cc3)C2=O)cc1
InChIInChI=1S/C22H26N4O3/c1-24(2)17-7-9-19(10-8-17)26-21(27)15-20(22(26)28)23-16-3-5-18(6-4-16)25-11-13-29-14-12-25/h3-10,20,23H,11-15H2,1-2H3/t20-/m0/s1
InChIKeyDORUFEBPUPGXPT-FQEVSTJZSA-N
XLogP2.33
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione (CID 1090068) is (3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione is CN(C)c1ccc(N2C(=O)C[C@H](Nc3ccc(N4CCOCC4)cc3)C2=O)cc1.
What is the InChIKey of (3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione?
The InChIKey is DORUFEBPUPGXPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-24(2)17-7-9-19(10-8-17)26-21(27)15-20(22(26)28)23-16-3-5-18(6-4-16)25-11-13-29-14-12-25/h3-10,20,23H,11-15H2,1-2H3/t20-/m0/s1.
What are the key properties of (3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione?
(3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione has a molecular weight of 394.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(dimethylamino)phenyl]-3-(4-morpholin-4-ylanilino)pyrrolidine-2,5-dione is sourced from PubChem (CID 1090068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).