1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione

C16H21N3O2 — CID 117463834

IUPAC1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione
SMILESO=C1NCCN(c2ccc(CC3CCCNC3)cc2)C1=O
InChIInChI=1S/C16H21N3O2/c20-15-16(21)19(9-8-18-15)14-5-3-12(4-6-14)10-13-2-1-7-17-11-13/h3-6,13,17H,1-2,7-11H2,(H,18,20)
InChIKeyRKSKDWUPHXTZLR-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.69
Rot. Bonds3

About 1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione

1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione (PubChem CID 117463834) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione
PubChem CID117463834
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione
SMILESO=C1NCCN(c2ccc(CC3CCCNC3)cc2)C1=O
InChIInChI=1S/C16H21N3O2/c20-15-16(21)19(9-8-18-15)14-5-3-12(4-6-14)10-13-2-1-7-17-11-13/h3-6,13,17H,1-2,7-11H2,(H,18,20)
InChIKeyRKSKDWUPHXTZLR-UHFFFAOYSA-N
XLogP0.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(5-methylpyrazol-1-yl)phenyl]methyl]piperidine
CID 117391854
4-(azepan-3-ylmethyl)aniline
CID 131866248
3-[4-(piperidin-3-ylmethyl)phenyl]piperidine
CID 116988274
4-(piperidin-3-ylmethyl)benzonitrile
CID 45074435
4-[[(3R)-piperidin-3-yl]methyl]benzonitrile
CID 93078230
3-[(4-cyclobutylphenyl)methyl]piperidine
CID 84793090
1-[4-[(methoxyamino)methyl]phenyl]piperazine-2,3-dione
CID 117375750
3-[[4-(2-methylpropyl)phenyl]methyl]piperidine
CID 82049038
1,3-dimethyl-5-(piperidin-3-ylmethyl)benzimidazol-2-one
CID 82500378
[4-(azepan-3-ylmethyl)phenyl]methanol
CID 104680736
1-[3-(piperidin-3-ylmethyl)phenyl]piperazine-2,5-dione
CID 117463832
(3R)-3-[(4-fluorophenyl)methyl]pyrrolidine
CID 86309434

Frequently Asked Questions

What is the IUPAC name of 1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione?
The IUPAC name of 1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione (CID 117463834) is 1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione.
What is the SMILES notation for 1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione?
The canonical SMILES for 1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione is O=C1NCCN(c2ccc(CC3CCCNC3)cc2)C1=O.
What is the InChIKey of 1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione?
The InChIKey is RKSKDWUPHXTZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-15-16(21)19(9-8-18-15)14-5-3-12(4-6-14)10-13-2-1-7-17-11-13/h3-6,13,17H,1-2,7-11H2,(H,18,20).
What are the key properties of 1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione?
1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione has a molecular weight of 287.36 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(piperidin-3-ylmethyl)phenyl]piperazine-2,3-dione is sourced from PubChem (CID 117463834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).