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

C13H24N2O2 — CID 23555016

IUPAC1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CCOC)C1=O
InChIInChI=1S/C13H24N2O2/c1-14-11-7-6-10-4-3-5-12(10)15(13(11)16)8-9-17-2/h10-12,14H,3-9H2,1-2H3
InChIKeyQVLSAUIBXGFBAA-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.01
Rot. Bonds4

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

1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23555016) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23555016
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CCOC)C1=O
InChIInChI=1S/C13H24N2O2/c1-14-11-7-6-10-4-3-5-12(10)15(13(11)16)8-9-17-2/h10-12,14H,3-9H2,1-2H3
InChIKeyQVLSAUIBXGFBAA-UHFFFAOYSA-N
XLogP1.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23555016) is 1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(CCOC)C1=O.
What is the InChIKey of 1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is QVLSAUIBXGFBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-14-11-7-6-10-4-3-5-12(10)15(13(11)16)8-9-17-2/h10-12,14H,3-9H2,1-2H3.
What are the key properties of 1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 240.35 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(methylamino)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23555016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).