3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione

C14H16N2O3 — CID 116691840

IUPAC3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1CCC(=O)c1ccccc1
InChIInChI=1S/C14H16N2O3/c1-10-14(19)15-13(18)9-16(10)8-7-12(17)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,18,19)
InChIKeyKOQBHLGRBJLRSZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.61
Rot. Bonds4

About 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione

3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione (PubChem CID 116691840) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione
PubChem CID116691840
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1CCC(=O)c1ccccc1
InChIInChI=1S/C14H16N2O3/c1-10-14(19)15-13(18)9-16(10)8-7-12(17)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,18,19)
InChIKeyKOQBHLGRBJLRSZ-UHFFFAOYSA-N
XLogP0.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-fluorophenyl)-3-oxopropyl]-3-methylpiperazine-2,6-dione
CID 66062553
4-[2-(4-iodophenyl)-2-oxoethyl]-3-methylpiperazine-2,6-dione
CID 66061810
3-methyl-4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]piperazine-2,6-dione
CID 66061399
4-[2-(1-benzofuran-2-yl)-2-oxoethyl]-3-methylpiperazine-2,6-dione
CID 66061590
3-(2-methyl-3,5-dioxopiperazin-1-yl)propanal
CID 66060825
3-methyl-4-[2-(methylamino)ethyl]piperazine-2,6-dione
CID 66062310
3-[5-[(2-methyl-3,5-dioxopiperazin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77111223
3-methyl-4-(3-methyl-2-oxobutyl)piperazine-2,6-dione
CID 79395845
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-phenylpropan-1-one
CID 62613737
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-phenylpropan-1-one
CID 103935807
ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate
CID 66061766
4-but-3-ynyl-3-methylpiperazine-2,6-dione
CID 66075629

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione (CID 116691840) is 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione is CC1C(=O)NC(=O)CN1CCC(=O)c1ccccc1.
What is the InChIKey of 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione?
The InChIKey is KOQBHLGRBJLRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-14(19)15-13(18)9-16(10)8-7-12(17)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,18,19).
What are the key properties of 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione?
3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione has a molecular weight of 260.29 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione is sourced from PubChem (CID 116691840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).