2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide

C20H20ClN3O5 — CID 156590505

IUPAC2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN2CCN(c3cccc(Cl)c3)C(=O)C2=O)cc(OC)c1
InChIInChI=1S/C20H20ClN3O5/c1-28-16-9-14(10-17(11-16)29-2)22-18(25)12-23-6-7-24(20(27)19(23)26)15-5-3-4-13(21)8-15/h3-5,8-11H,6-7,12H2,1-2H3,(H,22,25)
InChIKeyDKNBSTWTTJJDAW-UHFFFAOYSA-N
MW417.85 g/mol
LogP2.17
Rot. Bonds6

About 2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide

2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 156590505) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID156590505
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Name2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CN2CCN(c3cccc(Cl)c3)C(=O)C2=O)cc(OC)c1
InChIInChI=1S/C20H20ClN3O5/c1-28-16-9-14(10-17(11-16)29-2)22-18(25)12-23-6-7-24(20(27)19(23)26)15-5-3-4-13(21)8-15/h3-5,8-11H,6-7,12H2,1-2H3,(H,22,25)
InChIKeyDKNBSTWTTJJDAW-UHFFFAOYSA-N
XLogP2.17
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-(2,3-dioxo-4-phenylpiperazin-1-yl)acetamide
CID 167997381
N-(4-chlorophenyl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 7190167
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 55699414
N-(3,5-dimethoxyphenyl)-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 9096790
1-(3-chlorophenyl)-3-[3-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]urea
CID 46041024
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 2708454
N-(3,5-dimethoxyphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 4805818
2-[4-(3-chlorophenyl)-2,3-dioxopyrazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 22520365
N-(3-chlorophenyl)-4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]benzamide
CID 53135565
2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 46343856
3-[(3S)-1-(3-chlorobenzoyl)piperidin-3-yl]-N-(3,5-dimethoxyphenyl)propanamide
CID 26395981
2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 53063800

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide (CID 156590505) is 2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)CN2CCN(c3cccc(Cl)c3)C(=O)C2=O)cc(OC)c1.
What is the InChIKey of 2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is DKNBSTWTTJJDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c1-28-16-9-14(10-17(11-16)29-2)22-18(25)12-23-6-7-24(20(27)19(23)26)15-5-3-4-13(21)8-15/h3-5,8-11H,6-7,12H2,1-2H3,(H,22,25).
What are the key properties of 2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 417.85 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)-2,3-dioxopiperazin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 156590505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).