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

C17H23N3O2 — CID 117485669

IUPAC1-methyl-4-[4-(piperidin-4-ylmethyl)phenyl]piperazine-2,3-dione
SMILESCN1CCN(c2ccc(CC3CCNCC3)cc2)C(=O)C1=O
InChIInChI=1S/C17H23N3O2/c1-19-10-11-20(17(22)16(19)21)15-4-2-13(3-5-15)12-14-6-8-18-9-7-14/h2-5,14,18H,6-12H2,1H3
InChIKeyKDCMBDGBLFATOO-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.03
Rot. Bonds3

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

1-methyl-4-[4-(piperidin-4-ylmethyl)phenyl]piperazine-2,3-dione (PubChem CID 117485669) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-methyl-4-[4-(piperidin-4-ylmethyl)phenyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-methyl-4-[4-(piperidin-4-ylmethyl)phenyl]piperazine-2,3-dione
PubChem CID117485669
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-methyl-4-[4-(piperidin-4-ylmethyl)phenyl]piperazine-2,3-dione
SMILESCN1CCN(c2ccc(CC3CCNCC3)cc2)C(=O)C1=O
InChIInChI=1S/C17H23N3O2/c1-19-10-11-20(17(22)16(19)21)15-4-2-13(3-5-15)12-14-6-8-18-9-7-14/h2-5,14,18H,6-12H2,1H3
InChIKeyKDCMBDGBLFATOO-UHFFFAOYSA-N
XLogP1.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(piperidin-4-ylmethyl)phenyl]piperazine-2,3-dione?
The IUPAC name of 1-methyl-4-[4-(piperidin-4-ylmethyl)phenyl]piperazine-2,3-dione (CID 117485669) is 1-methyl-4-[4-(piperidin-4-ylmethyl)phenyl]piperazine-2,3-dione.
What is the SMILES notation for 1-methyl-4-[4-(piperidin-4-ylmethyl)phenyl]piperazine-2,3-dione?
The canonical SMILES for 1-methyl-4-[4-(piperidin-4-ylmethyl)phenyl]piperazine-2,3-dione is CN1CCN(c2ccc(CC3CCNCC3)cc2)C(=O)C1=O.
What is the InChIKey of 1-methyl-4-[4-(piperidin-4-ylmethyl)phenyl]piperazine-2,3-dione?
The InChIKey is KDCMBDGBLFATOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-19-10-11-20(17(22)16(19)21)15-4-2-13(3-5-15)12-14-6-8-18-9-7-14/h2-5,14,18H,6-12H2,1H3.
What are the key properties of 1-methyl-4-[4-(piperidin-4-ylmethyl)phenyl]piperazine-2,3-dione?
1-methyl-4-[4-(piperidin-4-ylmethyl)phenyl]piperazine-2,3-dione has a molecular weight of 301.39 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(piperidin-4-ylmethyl)phenyl]piperazine-2,3-dione is sourced from PubChem (CID 117485669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).