3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one

C14H18N2O3 — CID 110833385

IUPAC3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one
SMILESO=C(CCc1cccc2c1OCO2)N1CCNCC1
InChIInChI=1S/C14H18N2O3/c17-13(16-8-6-15-7-9-16)5-4-11-2-1-3-12-14(11)19-10-18-12/h1-3,15H,4-10H2
InChIKeyKHUSYGZKHHIMIC-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.78
Rot. Bonds3

About 3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one

3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one (PubChem CID 110833385) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one
PubChem CID110833385
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one
SMILESO=C(CCc1cccc2c1OCO2)N1CCNCC1
InChIInChI=1S/C14H18N2O3/c17-13(16-8-6-15-7-9-16)5-4-11-2-1-3-12-14(11)19-10-18-12/h1-3,15H,4-10H2
InChIKeyKHUSYGZKHHIMIC-UHFFFAOYSA-N
XLogP0.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-3-(1,3-benzodioxol-4-yl)propan-1-one
CID 110856289
3-(1,3-benzodioxol-4-yl)-1-morpholin-4-ylpropan-1-one
CID 110849296
3-(2-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one;methane
CID 143559381
3-(2,3-difluorophenyl)-1-piperazin-1-ylpropan-1-one
CID 83925483
3-(1,3-benzodioxol-4-yl)-1-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 128988179
2-(1,3-benzodioxol-4-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110849867
3-(2,6-dimethylphenyl)-1-piperazin-1-ylpropan-1-one
CID 110833337
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749
3-(2,4-dichlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82134878
4-(2-chlorophenyl)-1-piperazin-1-ylbutan-1-one
CID 83924216
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865
1-(azepan-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)propan-1-one
CID 115104956

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one (CID 110833385) is 3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one is O=C(CCc1cccc2c1OCO2)N1CCNCC1.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one?
The InChIKey is KHUSYGZKHHIMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-13(16-8-6-15-7-9-16)5-4-11-2-1-3-12-14(11)19-10-18-12/h1-3,15H,4-10H2.
What are the key properties of 3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one?
3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one has a molecular weight of 262.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yl)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 110833385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).