4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione

C15H19N3O2 — CID 117436119

IUPAC4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione
SMILESO=C1CN(c2ccc(CC3CCCN3)cc2)CC(=O)N1
InChIInChI=1S/C15H19N3O2/c19-14-9-18(10-15(20)17-14)13-5-3-11(4-6-13)8-12-2-1-7-16-12/h3-6,12,16H,1-2,7-10H2,(H,17,19,20)
InChIKeyGCNNPWBGXCEGEX-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.44
Rot. Bonds3

About 4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione

4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione (PubChem CID 117436119) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione
PubChem CID117436119
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione
SMILESO=C1CN(c2ccc(CC3CCCN3)cc2)CC(=O)N1
InChIInChI=1S/C15H19N3O2/c19-14-9-18(10-15(20)17-14)13-5-3-11(4-6-13)8-12-2-1-7-16-12/h3-6,12,16H,1-2,7-10H2,(H,17,19,20)
InChIKeyGCNNPWBGXCEGEX-UHFFFAOYSA-N
XLogP0.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(piperidin-2-ylmethyl)phenyl]pyrazolidin-3-one
CID 117402493
4-methyl-1-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazin-2-one
CID 117436449
2-[(4-methylphenyl)methyl]pyrrolidine
CID 3510571
2-[[4-(2-fluoroethyl)phenyl]methyl]pyrrolidine
CID 117296650
2-[4-(pyrrolidin-2-ylmethyl)phenyl]ethanamine
CID 178108165
2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 62115930
2-[(4-propan-2-ylphenyl)methyl]pyrrolidine
CID 14921538
(2R)-2-[(4-methylphenyl)methyl]piperidine
CID 7048103
6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82231447
4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione
CID 117373491
1-[2-[4-(pyrrolidin-2-ylmethyl)phenyl]ethyl]cyclopropan-1-ol
CID 117118217
1-[3-(pyrrolidin-2-ylmethyl)phenyl]pyrazolidin-3-one
CID 117365583

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione?
The IUPAC name of 4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione (CID 117436119) is 4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione?
The canonical SMILES for 4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione is O=C1CN(c2ccc(CC3CCCN3)cc2)CC(=O)N1.
What is the InChIKey of 4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione?
The InChIKey is GCNNPWBGXCEGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c19-14-9-18(10-15(20)17-14)13-5-3-11(4-6-13)8-12-2-1-7-16-12/h3-6,12,16H,1-2,7-10H2,(H,17,19,20).
What are the key properties of 4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione?
4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione has a molecular weight of 273.34 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyrrolidin-2-ylmethyl)phenyl]piperazine-2,6-dione is sourced from PubChem (CID 117436119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).