5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one

C25H33N3O — CID 15104502

IUPAC5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one
SMILESCc1ccc(N2CCN(CCCCc3ccc(C4CCC(=O)N4)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O/c1-20-5-11-23(12-6-20)28-18-16-27(17-19-28)15-3-2-4-21-7-9-22(10-8-21)24-13-14-25(29)26-24/h5-12,24H,2-4,13-19H2,1H3,(H,26,29)
InChIKeyQFKBJGHEROSFIQ-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.09
Rot. Bonds7

About 5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one

5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one (PubChem CID 15104502) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one
PubChem CID15104502
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one
SMILESCc1ccc(N2CCN(CCCCc3ccc(C4CCC(=O)N4)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O/c1-20-5-11-23(12-6-20)28-18-16-27(17-19-28)15-3-2-4-21-7-9-22(10-8-21)24-13-14-25(29)26-24/h5-12,24H,2-4,13-19H2,1H3,(H,26,29)
InChIKeyQFKBJGHEROSFIQ-UHFFFAOYSA-N
XLogP4.09
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one (CID 15104502) is 5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one is Cc1ccc(N2CCN(CCCCc3ccc(C4CCC(=O)N4)cc3)CC2)cc1.
What is the InChIKey of 5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one?
The InChIKey is QFKBJGHEROSFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-20-5-11-23(12-6-20)28-18-16-27(17-19-28)15-3-2-4-21-7-9-22(10-8-21)24-13-14-25(29)26-24/h5-12,24H,2-4,13-19H2,1H3,(H,26,29).
What are the key properties of 5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one?
5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one has a molecular weight of 391.56 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 15104502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).