4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione

C13H20N4O4 — CID 66067869

IUPAC4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C13H20N4O4/c1-13(2)12(21)15-9(18)8-17(13)11(20)10(19)16-6-3-4-14-5-7-16/h14H,3-8H2,1-2H3,(H,15,18,21)
InChIKeyGPZYQYURPRKCOQ-UHFFFAOYSA-N
MW296.33 g/mol
LogP-1.93
Rot. Bonds

About 4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione

4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66067869) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID66067869
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C13H20N4O4/c1-13(2)12(21)15-9(18)8-17(13)11(20)10(19)16-6-3-4-14-5-7-16/h14H,3-8H2,1-2H3,(H,15,18,21)
InChIKeyGPZYQYURPRKCOQ-UHFFFAOYSA-N
XLogP-1.93
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-1.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-4-(piperazine-1-carbonyl)piperazine-2,6-dione
CID 66074354
1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione
CID 43145084
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetohydrazide
CID 66067870
4-[2-(azetidin-3-ylidene)propanoyl]-3,3-dimethylpiperazine-2,6-dione
CID 116678286
3,3-dimethyl-4-(2-oxo-2-piperazin-1-ylethyl)piperazine-2,6-dione
CID 66076498
methyl 2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-oxoacetate
CID 112617395
1-(azetidin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 130547937
3,3-dimethyl-4-(2-piperidin-3-ylacetyl)piperazine-2,6-dione
CID 66075005
3,3-dimethyl-4-(3-propylpiperidine-3-carbonyl)piperazine-2,6-dione
CID 66073855
1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 65281989
3-(2,2-dimethyl-3,5-dioxopiperazine-1-carbonyl)piperidine-1-carboxamide
CID 66075175
1-(4-hydroxy-4-methylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 107405797

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione (CID 66067869) is 4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1C(=O)C(=O)N1CCCNCC1.
What is the InChIKey of 4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is GPZYQYURPRKCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-13(2)12(21)15-9(18)8-17(13)11(20)10(19)16-6-3-4-14-5-7-16/h14H,3-8H2,1-2H3,(H,15,18,21).
What are the key properties of 4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione?
4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 296.33 g/mol, XLogP of -1.93, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66067869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).