2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

C23H27N3O6 — CID 53063800

IUPAC2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN2CCN(Cc3ccc(C)cc3)C(=O)C2=O)cc(OC)c1OC
InChIInChI=1S/C23H27N3O6/c1-15-5-7-16(8-6-15)13-25-9-10-26(23(29)22(25)28)14-20(27)24-17-11-18(30-2)21(32-4)19(12-17)31-3/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,24,27)
InChIKeyQTFHZERIYMTUDN-UHFFFAOYSA-N
MW441.48 g/mol
LogP1.83
Rot. Bonds8

About 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 53063800) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID53063800
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN2CCN(Cc3ccc(C)cc3)C(=O)C2=O)cc(OC)c1OC
InChIInChI=1S/C23H27N3O6/c1-15-5-7-16(8-6-15)13-25-9-10-26(23(29)22(25)28)14-20(27)24-17-11-18(30-2)21(32-4)19(12-17)31-3/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,24,27)
InChIKeyQTFHZERIYMTUDN-UHFFFAOYSA-N
XLogP1.83
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063836
N-(3-methylphenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063837
N-(3-acetylphenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063815
4-[(4-methylphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113107087
N-(2-fluorophenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063782
2-[5-(4-methylphenyl)tetrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 9421161
2-(4-phenylpiperazin-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2653964
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 42902520
2-[4-[(4-methylphenyl)methylamino]-2-oxoquinazolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 56685539
2-(3,5-dimethylpiperidin-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 46800836
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703682
2-(3,4-dichlorophenyl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2555577

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 53063800) is 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CN2CCN(Cc3ccc(C)cc3)C(=O)C2=O)cc(OC)c1OC.
What is the InChIKey of 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is QTFHZERIYMTUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-15-5-7-16(8-6-15)13-25-9-10-26(23(29)22(25)28)14-20(27)24-17-11-18(30-2)21(32-4)19(12-17)31-3/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,24,27).
What are the key properties of 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 441.48 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 53063800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).