1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione

C11H18N4O3 — CID 43145084

IUPAC1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione
SMILESO=C1CN(C(=O)C(=O)N2CCCNCC2)CCN1
InChIInChI=1S/C11H18N4O3/c16-9-8-15(7-4-13-9)11(18)10(17)14-5-1-2-12-3-6-14/h12H,1-8H2,(H,13,16)
InChIKeyXDNPFVCFMMSDCE-UHFFFAOYSA-N
MW254.29 g/mol
LogP-2.23
Rot. Bonds

About 1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione

1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione (PubChem CID 43145084) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione
PubChem CID43145084
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione
SMILESO=C1CN(C(=O)C(=O)N2CCCNCC2)CCN1
InChIInChI=1S/C11H18N4O3/c16-9-8-15(7-4-13-9)11(18)10(17)14-5-1-2-12-3-6-14/h12H,1-8H2,(H,13,16)
InChIKeyXDNPFVCFMMSDCE-UHFFFAOYSA-N
XLogP-2.23
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-2.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione with MolForge

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Related Compounds

1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 63002706
4-[2-(1,4-diazepan-1-yl)acetyl]piperazin-2-one
CID 62837528
1-(azetidin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 130547937
4-(2-chloroprop-2-enoyl)-1,4-diazepan-2-one
CID 130856183
4-[2-(1,4-diazepan-1-yl)-2-oxoacetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66067869
4-(4-methylpiperidine-4-carbonyl)piperazin-2-one
CID 63121367
4-acetylpiperazin-2-one
CID 12744517
ethyl 2-oxo-2-(3-oxo-1,4-diazepan-1-yl)acetate
CID 65363959
6-oxo-6-(3-oxopiperazin-1-yl)hexanoic acid
CID 43447158
N-methyl-3-oxopiperazine-1-carboxamide
CID 53017571
4-prop-2-enoylpiperazin-2-one
CID 43616246
4-(2,2,2-trifluoroacetyl)piperazin-2-one
CID 62733743

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione (CID 43145084) is 1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione is O=C1CN(C(=O)C(=O)N2CCCNCC2)CCN1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione?
The InChIKey is XDNPFVCFMMSDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c16-9-8-15(7-4-13-9)11(18)10(17)14-5-1-2-12-3-6-14/h12H,1-8H2,(H,13,16).
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione?
1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione has a molecular weight of 254.29 g/mol, XLogP of -2.23, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(3-oxopiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 43145084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).