5-[4-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one

C26H35N3O — CID 15104503

IUPAC5-[4-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one
SMILESCc1cccc(N2CCN(CCCCc3ccc(C4CCC(=O)N4)cc3)CC2)c1C
InChIInChI=1S/C26H35N3O/c1-20-6-5-8-25(21(20)2)29-18-16-28(17-19-29)15-4-3-7-22-9-11-23(12-10-22)24-13-14-26(30)27-24/h5-6,8-12,24H,3-4,7,13-19H2,1-2H3,(H,27,30)
InChIKeyNICXQIJSSAEJTQ-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.40
Rot. Bonds7

About 5-[4-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one

5-[4-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one (PubChem CID 15104503) has the molecular formula C26H35N3O and a molecular weight of 405.59 g/mol. Its IUPAC name is 5-[4-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one
PubChem CID15104503
Molecular FormulaC26H35N3O
Molecular Weight405.59 g/mol
Exact Mass405.28
IUPAC Name5-[4-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one
SMILESCc1cccc(N2CCN(CCCCc3ccc(C4CCC(=O)N4)cc3)CC2)c1C
InChIInChI=1S/C26H35N3O/c1-20-6-5-8-25(21(20)2)29-18-16-28(17-19-29)15-4-3-7-22-9-11-23(12-10-22)24-13-14-26(30)27-24/h5-6,8-12,24H,3-4,7,13-19H2,1-2H3,(H,27,30)
InChIKeyNICXQIJSSAEJTQ-UHFFFAOYSA-N
XLogP4.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one (CID 15104503) is 5-[4-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one is Cc1cccc(N2CCN(CCCCc3ccc(C4CCC(=O)N4)cc3)CC2)c1C.
What is the InChIKey of 5-[4-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one?
The InChIKey is NICXQIJSSAEJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O/c1-20-6-5-8-25(21(20)2)29-18-16-28(17-19-29)15-4-3-7-22-9-11-23(12-10-22)24-13-14-26(30)27-24/h5-6,8-12,24H,3-4,7,13-19H2,1-2H3,(H,27,30).
What are the key properties of 5-[4-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one?
5-[4-[4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one has a molecular weight of 405.59 g/mol, XLogP of 4.40, 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-(2,3-dimethylphenyl)piperazin-1-yl]butyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 15104503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).