1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one

C15H21N3O — CID 117402552

IUPAC1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one
SMILESCN1CCN(c2ccc(C3CCCN3)cc2)CC1=O
InChIInChI=1S/C15H21N3O/c1-17-9-10-18(11-15(17)19)13-6-4-12(5-7-13)14-3-2-8-16-14/h4-7,14,16H,2-3,8-11H2,1H3
InChIKeyDIBCAGQCPALEIG-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.39
Rot. Bonds2

About 1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one

1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one (PubChem CID 117402552) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one.

Molecular Properties

Compound Name1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one
PubChem CID117402552
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one
SMILESCN1CCN(c2ccc(C3CCCN3)cc2)CC1=O
InChIInChI=1S/C15H21N3O/c1-17-9-10-18(11-15(17)19)13-6-4-12(5-7-13)14-3-2-8-16-14/h4-7,14,16H,2-3,8-11H2,1H3
InChIKeyDIBCAGQCPALEIG-UHFFFAOYSA-N
XLogP1.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one
CID 117365564
1-(4-pyrrolidin-2-ylphenyl)pyrrolidine;hydrochloride
CID 163230247
4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile
CID 64681400
2-(4-pyrrolidin-2-ylphenyl)-1,2-oxazolidin-3-one
CID 117336462
(2R)-2-(4-methylphenyl)pyrrolidine
CID 7047871
1-methyl-4-[4-[2-(methylamino)ethyl]phenyl]piperazin-2-one
CID 117371591
4-[4-[(dimethylamino)methyl]phenyl]-1-methylpiperazin-2-one
CID 171624506
4-[4-(2-hydroxyethyl)phenyl]-1-methylpiperazin-2-one
CID 117340746
4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 102846620
1-propan-2-yl-3-(4-pyrrolidin-2-ylphenyl)imidazol-2-one
CID 117431461
4-[4-[(cyclopropylamino)methyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889713
4-(4-tert-butylphenyl)-1-methyl-1,4-diazepan-2-one
CID 117005369

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one?
The IUPAC name of 1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one (CID 117402552) is 1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one.
What is the SMILES notation for 1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one?
The canonical SMILES for 1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one is CN1CCN(c2ccc(C3CCCN3)cc2)CC1=O.
What is the InChIKey of 1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one?
The InChIKey is DIBCAGQCPALEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-17-9-10-18(11-15(17)19)13-6-4-12(5-7-13)14-3-2-8-16-14/h4-7,14,16H,2-3,8-11H2,1H3.
What are the key properties of 1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one?
1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one has a molecular weight of 259.35 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-pyrrolidin-2-ylphenyl)piperazin-2-one is sourced from PubChem (CID 117402552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).