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

C23H34N4O — CID 46289249

IUPAC5-cyclohexylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one
SMILESCN1CCN(C2/C(=N/C3CCCCC3)N(c3ccccc3)C(=O)C2(C)C)CC1
InChIInChI=1S/C23H34N4O/c1-23(2)20(26-16-14-25(3)15-17-26)21(24-18-10-6-4-7-11-18)27(22(23)28)19-12-8-5-9-13-19/h5,8-9,12-13,18,20H,4,6-7,10-11,14-17H2,1-3H3/b24-21-
InChIKeyFYPATJLEQWWTFU-FLFQWRMESA-N
MW382.55 g/mol
LogP3.41
Rot. Bonds3

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

5-cyclohexylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one (PubChem CID 46289249) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is 5-cyclohexylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name5-cyclohexylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one
PubChem CID46289249
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name5-cyclohexylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one
SMILESCN1CCN(C2/C(=N/C3CCCCC3)N(c3ccccc3)C(=O)C2(C)C)CC1
InChIInChI=1S/C23H34N4O/c1-23(2)20(26-16-14-25(3)15-17-26)21(24-18-10-6-4-7-11-18)27(22(23)28)19-12-8-5-9-13-19/h5,8-9,12-13,18,20H,4,6-7,10-11,14-17H2,1-3H3/b24-21-
InChIKeyFYPATJLEQWWTFU-FLFQWRMESA-N
XLogP3.41
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.41
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-cyclohexylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one?
The IUPAC name of 5-cyclohexylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one (CID 46289249) is 5-cyclohexylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one.
What is the SMILES notation for 5-cyclohexylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one?
The canonical SMILES for 5-cyclohexylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one is CN1CCN(C2/C(=N/C3CCCCC3)N(c3ccccc3)C(=O)C2(C)C)CC1.
What is the InChIKey of 5-cyclohexylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one?
The InChIKey is FYPATJLEQWWTFU-FLFQWRMESA-N. The full InChI is InChI=1S/C23H34N4O/c1-23(2)20(26-16-14-25(3)15-17-26)21(24-18-10-6-4-7-11-18)27(22(23)28)19-12-8-5-9-13-19/h5,8-9,12-13,18,20H,4,6-7,10-11,14-17H2,1-3H3/b24-21-.
What are the key properties of 5-cyclohexylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one?
5-cyclohexylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one has a molecular weight of 382.55 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexylimino-3,3-dimethyl-4-(4-methylpiperazin-1-yl)-1-phenylpyrrolidin-2-one is sourced from PubChem (CID 46289249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).