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

C14H26N2O — CID 23554451

IUPAC3-(methylamino)-1-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC(C)C)C1=O
InChIInChI=1S/C14H26N2O/c1-10(2)9-16-13-6-4-5-11(13)7-8-12(15-3)14(16)17/h10-13,15H,4-9H2,1-3H3
InChIKeyMASNFXDPKSFELO-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.02
Rot. Bonds3

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

3-(methylamino)-1-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23554451) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 3-(methylamino)-1-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23554451
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name3-(methylamino)-1-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC(C)C)C1=O
InChIInChI=1S/C14H26N2O/c1-10(2)9-16-13-6-4-5-11(13)7-8-12(15-3)14(16)17/h10-13,15H,4-9H2,1-3H3
InChIKeyMASNFXDPKSFELO-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 3-(methylamino)-1-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23554451) is 3-(methylamino)-1-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 3-(methylamino)-1-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 3-(methylamino)-1-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(CC(C)C)C1=O.
What is the InChIKey of 3-(methylamino)-1-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is MASNFXDPKSFELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-10(2)9-16-13-6-4-5-11(13)7-8-12(15-3)14(16)17/h10-13,15H,4-9H2,1-3H3.
What are the key properties of 3-(methylamino)-1-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
3-(methylamino)-1-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 238.37 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23554451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).