1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one

C14H18N2O3 — CID 82302670

IUPAC1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one
SMILESO=C(Cc1ccc2c(c1)OCO2)CN1CCNCC1
InChIInChI=1S/C14H18N2O3/c17-12(9-16-5-3-15-4-6-16)7-11-1-2-13-14(8-11)19-10-18-13/h1-2,8,15H,3-7,9-10H2
InChIKeyKPHKHBPGSORAEE-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.43
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one

1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one (PubChem CID 82302670) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one
PubChem CID82302670
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one
SMILESO=C(Cc1ccc2c(c1)OCO2)CN1CCNCC1
InChIInChI=1S/C14H18N2O3/c17-12(9-16-5-3-15-4-6-16)7-11-1-2-13-14(8-11)19-10-18-13/h1-2,8,15H,3-7,9-10H2
InChIKeyKPHKHBPGSORAEE-UHFFFAOYSA-N
XLogP0.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392274
1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-ol
CID 82303720
N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507243
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
2-(1,3-benzodioxol-5-yl)-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120735998
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
N-[[1-(1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]methyl]-3-piperazin-1-ylpropanamide
CID 168989274
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one (CID 82302670) is 1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one is O=C(Cc1ccc2c(c1)OCO2)CN1CCNCC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one?
The InChIKey is KPHKHBPGSORAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-12(9-16-5-3-15-4-6-16)7-11-1-2-13-14(8-11)19-10-18-13/h1-2,8,15H,3-7,9-10H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one?
1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one has a molecular weight of 262.31 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one is sourced from PubChem (CID 82302670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).