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

C13H24N2O — CID 23554452

IUPAC3-(methylamino)-1-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(C(C)C)C1=O
InChIInChI=1S/C13H24N2O/c1-9(2)15-12-6-4-5-10(12)7-8-11(14-3)13(15)16/h9-12,14H,4-8H2,1-3H3
InChIKeyWYASGHHSNUZNMW-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.77
Rot. Bonds2

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

3-(methylamino)-1-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23554452) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 3-(methylamino)-1-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23554452
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name3-(methylamino)-1-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(C(C)C)C1=O
InChIInChI=1S/C13H24N2O/c1-9(2)15-12-6-4-5-10(12)7-8-11(14-3)13(15)16/h9-12,14H,4-8H2,1-3H3
InChIKeyWYASGHHSNUZNMW-UHFFFAOYSA-N
XLogP1.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 3-(methylamino)-1-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23554452) is 3-(methylamino)-1-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 3-(methylamino)-1-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 3-(methylamino)-1-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(C(C)C)C1=O.
What is the InChIKey of 3-(methylamino)-1-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is WYASGHHSNUZNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-9(2)15-12-6-4-5-10(12)7-8-11(14-3)13(15)16/h9-12,14H,4-8H2,1-3H3.
What are the key properties of 3-(methylamino)-1-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
3-(methylamino)-1-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 224.35 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-propan-2-yl-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23554452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).