4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one

C13H15Cl2N3O2 — CID 63595395

IUPAC4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3O2/c1-13(2)12(20)17-3-4-18(13)11(19)7-5-8(14)10(15)9(16)6-7/h5-6H,3-4,16H2,1-2H3,(H,17,20)
InChIKeyIOPPVNDEFLDFLI-UHFFFAOYSA-N
MW316.19 g/mol
LogP1.93
Rot. Bonds1

About 4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one

4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one (PubChem CID 63595395) has the molecular formula C13H15Cl2N3O2 and a molecular weight of 316.19 g/mol. Its IUPAC name is 4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
PubChem CID63595395
Molecular FormulaC13H15Cl2N3O2
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1cc(N)c(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2N3O2/c1-13(2)12(20)17-3-4-18(13)11(19)7-5-8(14)10(15)9(16)6-7/h5-6H,3-4,16H2,1-2H3,(H,17,20)
InChIKeyIOPPVNDEFLDFLI-UHFFFAOYSA-N
XLogP1.93
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 55218363
4-(3-amino-4-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 63596087
4-(4-amino-3-nitrobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63602844
4-(2-chlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362538
4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide
CID 63606089
4-(2,3-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63361938
3,3-dimethyl-4-(3,4,5-trimethoxybenzoyl)piperazin-2-one
CID 16863762
4-(3,4-difluorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362058
4-(1,3-dihydro-2-benzofuran-5-carbonyl)-3,3-dimethylpiperazin-2-one
CID 63744029
4-(4-amino-3,5-dichlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 82813797
4-(4-methoxybenzoyl)-3,3-dimethylpiperazin-2-one
CID 16863757
4-[4-(dimethylamino)benzoyl]-3,3-dimethylpiperazin-2-one
CID 63606700

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one (CID 63595395) is 4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)c1cc(N)c(Cl)c(Cl)c1.
What is the InChIKey of 4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is IOPPVNDEFLDFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O2/c1-13(2)12(20)17-3-4-18(13)11(19)7-5-8(14)10(15)9(16)6-7/h5-6H,3-4,16H2,1-2H3,(H,17,20).
What are the key properties of 4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one?
4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 316.19 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63595395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).