1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one

C13H22N2O — CID 22984633

IUPAC1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CCCC(C)(C)N(C2C=CC2)C1=O
InChIInChI=1S/C13H22N2O/c1-13(2)9-5-8-11(14-3)12(16)15(13)10-6-4-7-10/h4,6,10-11,14H,5,7-9H2,1-3H3
InChIKeyQJBHLMZCKYLYGZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.69
Rot. Bonds2

About 1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one

1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one (PubChem CID 22984633) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one
PubChem CID22984633
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one
SMILESCNC1CCCC(C)(C)N(C2C=CC2)C1=O
InChIInChI=1S/C13H22N2O/c1-13(2)9-5-8-11(14-3)12(16)15(13)10-6-4-7-10/h4,6,10-11,14H,5,7-9H2,1-3H3
InChIKeyQJBHLMZCKYLYGZ-UHFFFAOYSA-N
XLogP1.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-7,7-dimethyl-3-(methylamino)azepan-2-one
CID 22985285
1-(2,2-dimethylpropyl)-7,7-dimethyl-3-(methylamino)azepan-2-one
CID 22985276
7,7-dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
CID 20590235
7,7-dimethyl-3-(methylamino)-1-(1H-pyrrol-3-yl)azepan-2-one
CID 20590219
7,7-dimethyl-3-(methylamino)-1-(1,3,4-thiadiazol-2-ylmethyl)azepan-2-one
CID 20590216
1-cyclopent-3-en-1-yl-7-methyl-3-(methylamino)azepan-2-one
CID 22984690
4-cyclobut-2-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one
CID 22984954
1-cyclohex-3-en-1-yl-6,6-dimethyl-3-(methylamino)azepan-2-one
CID 22984671
(3S)-1-diaminophosphoryl-3-(methylamino)piperidin-2-one
CID 86599757
1-cyclohept-3-en-1-yl-3-(methylamino)azepan-2-one
CID 22984643
1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(methylamino)piperidin-2-one
CID 107165265
3-(methylamino)-1-propan-2-ylazepan-2-one
CID 22984869

Frequently Asked Questions

What is the IUPAC name of 1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one (CID 22984633) is 1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one is CNC1CCCC(C)(C)N(C2C=CC2)C1=O.
What is the InChIKey of 1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one?
The InChIKey is QJBHLMZCKYLYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-13(2)9-5-8-11(14-3)12(16)15(13)10-6-4-7-10/h4,6,10-11,14H,5,7-9H2,1-3H3.
What are the key properties of 1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one?
1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one has a molecular weight of 222.33 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobut-2-en-1-yl-7,7-dimethyl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 22984633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).