5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one

C13H25N3O — CID 20590076

IUPAC5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one
SMILESCCCN(C)CN1CC2CC2CC(NC)C1=O
InChIInChI=1S/C13H25N3O/c1-4-5-15(3)9-16-8-11-6-10(11)7-12(14-2)13(16)17/h10-12,14H,4-9H2,1-3H3
InChIKeyFSCLGZQJLQQBDQ-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.74
Rot. Bonds5

About 5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one

5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one (PubChem CID 20590076) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one.

Molecular Properties

Compound Name5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one
PubChem CID20590076
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one
SMILESCCCN(C)CN1CC2CC2CC(NC)C1=O
InChIInChI=1S/C13H25N3O/c1-4-5-15(3)9-16-8-11-6-10(11)7-12(14-2)13(16)17/h10-12,14H,4-9H2,1-3H3
InChIKeyFSCLGZQJLQQBDQ-UHFFFAOYSA-N
XLogP0.74
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclohexylmethyl)-1-cyclopropyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94657247
1-[(Dimethylamino)methyl]-4-methyl-3-(methylamino)azepan-2-one
CID 20589778
5,5-Dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
CID 20590007
5-Methyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
CID 20590051
5-(Methylamino)-3-propyl-3-azabicyclo[5.1.0]octan-4-one
CID 20590077
6-Methyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
CID 20590141
7,7-Dimethyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
CID 20590235
7-Methyl-3-(methylamino)-1-[[methyl(propyl)amino]methyl]azepan-2-one
CID 20590277
3-[(1-Ethylpiperidin-3-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
CID 20604347
3-[(1-Ethylpiperidin-4-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
CID 20604348
3-[(1-Ethylazepan-2-yl)methyl]-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
CID 20604349
1-[[2-(Dimethylamino)ethyl-methylamino]methyl]-5-methyl-3-(methylamino)azepan-2-one
CID 20798946

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one?
The IUPAC name of 5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one (CID 20590076) is 5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one.
What is the SMILES notation for 5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one?
The canonical SMILES for 5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one is CCCN(C)CN1CC2CC2CC(NC)C1=O.
What is the InChIKey of 5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one?
The InChIKey is FSCLGZQJLQQBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-4-5-15(3)9-16-8-11-6-10(11)7-12(14-2)13(16)17/h10-12,14H,4-9H2,1-3H3.
What are the key properties of 5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one?
5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one has a molecular weight of 239.36 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-3-[[methyl(propyl)amino]methyl]-3-azabicyclo[5.1.0]octan-4-one is sourced from PubChem (CID 20590076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).