1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one

C13H22N2O — CID 22984667

IUPAC1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one
SMILESCNC1CCCCN(C2CC=CCC2)C1=O
InChIInChI=1S/C13H22N2O/c1-14-12-9-5-6-10-15(13(12)16)11-7-3-2-4-8-11/h2-3,11-12,14H,4-10H2,1H3
InChIKeyPKFYBVUNZSDCOP-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.70
Rot. Bonds2

About 1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one

1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one (PubChem CID 22984667) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one
PubChem CID22984667
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one
SMILESCNC1CCCCN(C2CC=CCC2)C1=O
InChIInChI=1S/C13H22N2O/c1-14-12-9-5-6-10-15(13(12)16)11-7-3-2-4-8-11/h2-3,11-12,14H,4-10H2,1H3
InChIKeyPKFYBVUNZSDCOP-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one (CID 22984667) is 1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one is CNC1CCCCN(C2CC=CCC2)C1=O.
What is the InChIKey of 1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one?
The InChIKey is PKFYBVUNZSDCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-14-12-9-5-6-10-15(13(12)16)11-7-3-2-4-8-11/h2-3,11-12,14H,4-10H2,1H3.
What are the key properties of 1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one?
1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one has a molecular weight of 222.33 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-3-en-1-yl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 22984667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).