5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one

C21H32N4O — CID 46289248

IUPAC5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one
SMILESCN1CCN(C2/C(=N/C(C)(C)C)N(c3ccccc3)C(=O)C2(C)C)CC1
InChIInChI=1S/C21H32N4O/c1-20(2,3)22-18-17(24-14-12-23(6)13-15-24)21(4,5)19(26)25(18)16-10-8-7-9-11-16/h7-11,17H,12-15H2,1-6H3/b22-18-
InChIKeyAGSBXSFEHFHVJV-PYCFMQQDSA-N
MW356.51 g/mol
LogP2.87
Rot. Bonds2

About 5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one

5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one (PubChem CID 46289248) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one
PubChem CID46289248
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one
SMILESCN1CCN(C2/C(=N/C(C)(C)C)N(c3ccccc3)C(=O)C2(C)C)CC1
InChIInChI=1S/C21H32N4O/c1-20(2,3)22-18-17(24-14-12-23(6)13-15-24)21(4,5)19(26)25(18)16-10-8-7-9-11-16/h7-11,17H,12-15H2,1-6H3/b22-18-
InChIKeyAGSBXSFEHFHVJV-PYCFMQQDSA-N
XLogP2.87
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one?
The IUPAC name of 5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one (CID 46289248) is 5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one?
The canonical SMILES for 5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one is CN1CCN(C2/C(=N/C(C)(C)C)N(c3ccccc3)C(=O)C2(C)C)CC1.
What is the InChIKey of 5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one?
The InChIKey is AGSBXSFEHFHVJV-PYCFMQQDSA-N. The full InChI is InChI=1S/C21H32N4O/c1-20(2,3)22-18-17(24-14-12-23(6)13-15-24)21(4,5)19(26)25(18)16-10-8-7-9-11-16/h7-11,17H,12-15H2,1-6H3/b22-18-.
What are the key properties of 5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one?
5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one has a molecular weight of 356.51 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 46289248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).