2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide

C21H23N3O3 — CID 167997748

IUPAC2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide
SMILESCc1cccc(N2CCN(CC(=O)NCCc3ccccc3)C(=O)C2=O)c1
InChIInChI=1S/C21H23N3O3/c1-16-6-5-9-18(14-16)24-13-12-23(20(26)21(24)27)15-19(25)22-11-10-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,22,25)
InChIKeyPYBBCISMMNFEIZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.53
Rot. Bonds6

About 2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide

2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 167997748) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide
PubChem CID167997748
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide
SMILESCc1cccc(N2CCN(CC(=O)NCCc3ccccc3)C(=O)C2=O)c1
InChIInChI=1S/C21H23N3O3/c1-16-6-5-9-18(14-16)24-13-12-23(20(26)21(24)27)15-19(25)22-11-10-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,22,25)
InChIKeyPYBBCISMMNFEIZ-UHFFFAOYSA-N
XLogP1.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.53
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 2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide (CID 167997748) is 2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide is Cc1cccc(N2CCN(CC(=O)NCCc3ccccc3)C(=O)C2=O)c1.
What is the InChIKey of 2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is PYBBCISMMNFEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-16-6-5-9-18(14-16)24-13-12-23(20(26)21(24)27)15-19(25)22-11-10-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,22,25).
What are the key properties of 2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide?
2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 365.43 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenyl)-2,3-dioxopiperazin-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 167997748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).