1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

C12H22N2O — CID 23554439

IUPAC1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCCN1C(=O)C(NC)CCC2CCCC21
InChIInChI=1S/C12H22N2O/c1-3-14-11-6-4-5-9(11)7-8-10(13-2)12(14)15/h9-11,13H,3-8H2,1-2H3
InChIKeyLGVWSQLMQADYAG-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.39
Rot. Bonds2

About 1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23554439) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23554439
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCCN1C(=O)C(NC)CCC2CCCC21
InChIInChI=1S/C12H22N2O/c1-3-14-11-6-4-5-9(11)7-8-10(13-2)12(14)15/h9-11,13H,3-8H2,1-2H3
InChIKeyLGVWSQLMQADYAG-UHFFFAOYSA-N
XLogP1.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23554439) is 1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CCN1C(=O)C(NC)CCC2CCCC21.
What is the InChIKey of 1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is LGVWSQLMQADYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-3-14-11-6-4-5-9(11)7-8-10(13-2)12(14)15/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 210.32 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23554439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).