bis(aziridin-2-one);bis(4,6-dimethylazepan-2-one)

C20H36N4O4 — CID 158411276

IUPACbis(aziridin-2-one);bis(4,6-dimethylazepan-2-one)
SMILESCC1CNC(=O)CC(C)C1.CC1CNC(=O)CC(C)C1.O=C1CN1.O=C1CN1
InChIInChI=1S/2C8H15NO.2C2H3NO/c2*1-6-3-7(2)5-9-8(10)4-6;2*4-2-1-3-2/h2*6-7H,3-5H2,1-2H3,(H,9,10);2*1H2,(H,3,4)
InChIKeyGZIONUGAVNLCQP-UHFFFAOYSA-N
MW396.53 g/mol
LogP0.57
Rot. Bonds

About bis(aziridin-2-one);bis(4,6-dimethylazepan-2-one)

bis(aziridin-2-one);bis(4,6-dimethylazepan-2-one) (PubChem CID 158411276) has the molecular formula C20H36N4O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is bis(aziridin-2-one);bis(4,6-dimethylazepan-2-one).

Molecular Properties

Compound Namebis(aziridin-2-one);bis(4,6-dimethylazepan-2-one)
PubChem CID158411276
Molecular FormulaC20H36N4O4
Molecular Weight396.53 g/mol
Exact Mass396.27
IUPAC Namebis(aziridin-2-one);bis(4,6-dimethylazepan-2-one)
SMILESCC1CNC(=O)CC(C)C1.CC1CNC(=O)CC(C)C1.O=C1CN1.O=C1CN1
InChIInChI=1S/2C8H15NO.2C2H3NO/c2*1-6-3-7(2)5-9-8(10)4-6;2*4-2-1-3-2/h2*6-7H,3-5H2,1-2H3,(H,9,10);2*1H2,(H,3,4)
InChIKeyGZIONUGAVNLCQP-UHFFFAOYSA-N
XLogP0.57
TPSA136.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4R,6R)-4,6-dimethylazepan-2-one
CID 12689794
CID 66603050
CID 66603050
ethane;4-methylpyrrolidin-2-one;oxane
CID 170582755
5-methylpiperidin-2-one
CID 10877083
(5R)-4,5-dimethylpiperidin-2-one
CID 55298895
(4S)-6-iodo-4-methylpiperidin-2-one
CID 170011470
(2R)-2,7-dimethyl-1,4-diazepan-5-one
CID 55300700
N-(3,5-dimethylcyclohexyl)-5-oxopyrrolidine-3-carboxamide
CID 78998864
aziridin-2-one
CID 158991665
(4R)-4-methylazepan-2-one
CID 12689799
(4S,6R)-6-ethyl-4-methylpiperidin-2-one
CID 129374994
acetic acid;4-hydroxypyrrolidin-2-one
CID 67821744

Frequently Asked Questions

What is the IUPAC name of bis(aziridin-2-one);bis(4,6-dimethylazepan-2-one)?
The IUPAC name of bis(aziridin-2-one);bis(4,6-dimethylazepan-2-one) (CID 158411276) is bis(aziridin-2-one);bis(4,6-dimethylazepan-2-one).
What is the SMILES notation for bis(aziridin-2-one);bis(4,6-dimethylazepan-2-one)?
The canonical SMILES for bis(aziridin-2-one);bis(4,6-dimethylazepan-2-one) is CC1CNC(=O)CC(C)C1.CC1CNC(=O)CC(C)C1.O=C1CN1.O=C1CN1.
What is the InChIKey of bis(aziridin-2-one);bis(4,6-dimethylazepan-2-one)?
The InChIKey is GZIONUGAVNLCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H15NO.2C2H3NO/c2*1-6-3-7(2)5-9-8(10)4-6;2*4-2-1-3-2/h2*6-7H,3-5H2,1-2H3,(H,9,10);2*1H2,(H,3,4).
What are the key properties of bis(aziridin-2-one);bis(4,6-dimethylazepan-2-one)?
bis(aziridin-2-one);bis(4,6-dimethylazepan-2-one) has a molecular weight of 396.53 g/mol, XLogP of 0.57, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(aziridin-2-one);bis(4,6-dimethylazepan-2-one) is sourced from PubChem (CID 158411276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).