1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone

C15H18N2O3 — CID 142326717

IUPAC1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone
SMILESCCN1CC2CC(C1)N2C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O3/c1-2-16-7-11-6-12(8-16)17(11)15(18)10-3-4-13-14(5-10)20-9-19-13/h3-5,11-12H,2,6-9H2,1H3
InChIKeyBYEDBAMKQMSEQI-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.33
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone

1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone (PubChem CID 142326717) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone
PubChem CID142326717
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone
SMILESCCN1CC2CC(C1)N2C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O3/c1-2-16-7-11-6-12(8-16)17(11)15(18)10-3-4-13-14(5-10)20-9-19-13/h3-5,11-12H,2,6-9H2,1H3
InChIKeyBYEDBAMKQMSEQI-UHFFFAOYSA-N
XLogP1.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
1,3-benzodioxol-5-yl-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
CID 134788189
1,3-benzodioxol-5-yl-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 77401893
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
1,3-benzodioxol-5-yl-(2-ethylmorpholin-4-yl)methanone
CID 43070650
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone
CID 98193084
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
1,3-benzodioxol-5-yl-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methanone
CID 66052960
[1-(1,3-benzodioxole-5-carbonyl)azetidin-3-yl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 90512712
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 36869549
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
ethyl (1S,2S,4R)-7-(1,3-benzodioxole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164688168

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone (CID 142326717) is 1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone is CCN1CC2CC(C1)N2C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone?
The InChIKey is BYEDBAMKQMSEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-16-7-11-6-12(8-16)17(11)15(18)10-3-4-13-14(5-10)20-9-19-13/h3-5,11-12H,2,6-9H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone?
1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone has a molecular weight of 274.32 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)methanone is sourced from PubChem (CID 142326717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).