5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide

C13H22N2O — CID 177038243

IUPAC5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide
SMILESCCC1=CCC(C)=NC(C)=C1.CNC(C)=O
InChIInChI=1S/C10H15N.C3H7NO/c1-4-10-6-5-8(2)11-9(3)7-10;1-3(5)4-2/h6-7H,4-5H2,1-3H3;1-2H3,(H,4,5)
InChIKeyCMTSPUUBXIVLIS-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.84
Rot. Bonds1

About 5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide

5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide (PubChem CID 177038243) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide.

Molecular Properties

Compound Name5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide
PubChem CID177038243
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide
SMILESCCC1=CCC(C)=NC(C)=C1.CNC(C)=O
InChIInChI=1S/C10H15N.C3H7NO/c1-4-10-6-5-8(2)11-9(3)7-10;1-3(5)4-2/h6-7H,4-5H2,1-3H3;1-2H3,(H,4,5)
InChIKeyCMTSPUUBXIVLIS-UHFFFAOYSA-N
XLogP2.84
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide?
The IUPAC name of 5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide (CID 177038243) is 5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide.
What is the SMILES notation for 5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide?
The canonical SMILES for 5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide is CCC1=CCC(C)=NC(C)=C1.CNC(C)=O.
What is the InChIKey of 5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide?
The InChIKey is CMTSPUUBXIVLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C3H7NO/c1-4-10-6-5-8(2)11-9(3)7-10;1-3(5)4-2/h6-7H,4-5H2,1-3H3;1-2H3,(H,4,5).
What are the key properties of 5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide?
5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide has a molecular weight of 222.33 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,7-dimethyl-3H-azepine;N-methylacetamide is sourced from PubChem (CID 177038243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).