3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione

C16H21N3O2 — CID 82346642

IUPAC3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)C(C)N1c1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H21N3O2/c1-11-15(20)17-16(21)12(2)19(11)14-7-5-13(6-8-14)18-9-3-4-10-18/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,17,20,21)
InChIKeySCGYQFPZJWRTRJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.53
Rot. Bonds2

About 3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione

3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione (PubChem CID 82346642) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione
PubChem CID82346642
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)C(C)N1c1ccc(N2CCCC2)cc1
InChIInChI=1S/C16H21N3O2/c1-11-15(20)17-16(21)12(2)19(11)14-7-5-13(6-8-14)18-9-3-4-10-18/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,17,20,21)
InChIKeySCGYQFPZJWRTRJ-UHFFFAOYSA-N
XLogP1.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[4-(dimethylamino)phenyl]-3,5-dimethylpiperazine-2,6-dione
CID 82346643
5-(4-pyrrolidin-1-ylphenyl)imidazolidine-2,4-dione
CID 70596915
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
1-(4-pyrrolidin-1-ylphenyl)imidazolidin-2-one
CID 113296281
methyl-(4-pyrrolidin-1-ylphenyl)phosphane
CID 143428794
1-(4-pyrrolidin-1-ylphenyl)piperazine-2,5-dione
CID 64955695
6-(azocan-1-yl)-3-hydroxy-1,3-dihydroindol-2-one
CID 43586661
(4R)-4-methyl-3-(4-piperidin-1-ylphenyl)-4,5-dihydro-1H-pyridazin-6-one
CID 71576770
3,3-dimethyl-1-(4-pyrrolidin-1-ylphenyl)-1,4-diazepane
CID 64950782
1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
CID 512832
2,5,5-trimethyl-1-(4-piperidin-1-ylphenyl)piperazine
CID 64940217
4-methyl-2,6-bis[(4-piperidin-1-ylphenyl)methylidene]cyclohexan-1-one
CID 73243791

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione?
The IUPAC name of 3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione (CID 82346642) is 3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione.
What is the SMILES notation for 3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione?
The canonical SMILES for 3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione is CC1C(=O)NC(=O)C(C)N1c1ccc(N2CCCC2)cc1.
What is the InChIKey of 3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione?
The InChIKey is SCGYQFPZJWRTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-15(20)17-16(21)12(2)19(11)14-7-5-13(6-8-14)18-9-3-4-10-18/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,17,20,21).
What are the key properties of 3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione?
3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione has a molecular weight of 287.36 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(4-pyrrolidin-1-ylphenyl)piperazine-2,6-dione is sourced from PubChem (CID 82346642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).